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Anthracene.cif
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73 lines (70 loc) · 4.73 KB
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data_image0
_chemical_formula_structural C28H20
_chemical_formula_sum "C28 H20"
_cell_length_a 8.4144
_cell_length_b 5.9903
_cell_length_c 11.0952977429585
_cell_angle_alpha 90.0
_cell_angle_beta 125.29302508313262
_cell_angle_gamma 90.0
_space_group_name_H-M_alt "P 1"
_space_group_IT_number 1
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C1 1.0 0.08598582527342817 0.025831008463682952 0.3691353766037586 1.0000
C C2 1.0 0.11698367335376812 0.15621323806821025 0.2826806098009401 1.0000
C C3 1.0 0.05874071451249665 0.08211654841994558 0.14033491017626853 1.0000
C C4 1.0 0.08681732106496651 0.2122524197452548 0.04911793747177307 1.0000
C C5 1.0 0.9693244306899687 0.8645202277014506 0.0897101038309112 1.0000
C C6 1.0 0.9400832196481789 0.7343840058093918 0.18294959182073461 1.0000
C C7 1.0 0.9955687972922206 0.812833494148874 0.31837059121671984 1.0000
C C8 1.0 0.030675567974736934 0.13547977229854932 0.9102898928563936 1.0000
C C9 1.0 0.9131826784409834 0.787747580254745 0.9508820603197634 1.0000
C C10 1.0 0.9412592849934533 0.9178834515800544 0.859665087615268 1.0000
C C11 1.0 0.05991677985777107 0.2656159958599736 0.8170504059708019 1.0000
C C12 1.0 0.8830163261521818 0.8437867636011551 0.7173193879905964 1.0000
C C13 1.0 0.00443120221372957 0.18716650585112596 0.6816294065748167 1.0000
C C14 1.0 0.9140141742325218 0.974168991536317 0.630864621187778 1.0000
C C15 1.0 0.4140141160126116 0.5258311236499007 0.630864594686216 1.0000
C C16 1.0 0.585985883146144 0.47416888135819574 0.36913540420955226 1.0000
C C17 1.0 0.38301634030648174 0.656213349915697 0.7173194034498409 1.0000
C C18 1.0 0.6169836600407127 0.34378665509239936 0.28268059544592744 1.0000
C C19 1.0 0.44125930695918103 0.582116641904412 0.8596651273676109 1.0000
C C20 1.0 0.5587406933880134 0.4178833647730497 0.14033487152815735 1.0000
C C21 1.0 0.41318274198847715 0.7122524531325642 0.9508821265736682 1.0000
C C22 1.0 0.5868172591999615 0.28774755354489756 0.04911787342633173 1.0000
C C23 1.0 0.5306755465429481 0.3645202877986077 0.9102898740844539 1.0000
C C24 1.0 0.46932445464549066 0.6354797172094886 0.08971012591554614 1.0000
C C25 1.0 0.5599166797623836 0.23438404921289419 0.8170503463422876 1.0000
C C26 1.0 0.440083319396372 0.7656159557952021 0.18294965255348072 1.0000
C C27 1.0 0.5044310799386811 0.31283359264143695 0.6816293381124483 1.0000
C C28 1.0 0.4955689200613188 0.687166410697294 0.31837066188755164 1.0000
H H1 1.0 0.1313460977047007 0.08581981036008213 0.47741955174816453 1.0000
H H2 1.0 0.1856897270354341 0.3196155952122598 0.320859638894134 1.0000
H H3 1.0 0.155208982733579 0.37607642522077356 0.08740618281439963 1.0000
H H4 1.0 0.8723296517361382 0.570829255629935 0.14441415536761532 1.0000
H H5 1.0 0.970945401132315 0.7108206750913977 0.3876251674291387 1.0000
H H6 1.0 0.8447910159311265 0.6239235764485919 0.9125938138729052 1.0000
H H7 1.0 0.12767034776981187 0.42917074437006486 0.8555858424239212 1.0000
H H8 1.0 0.8143102724705159 0.6803844047877401 0.6791403588974025 1.0000
H H9 1.0 0.029054599562073936 0.2891793249086022 0.6123748303623978 1.0000
H H10 1.0 0.8686539038309326 0.9141801896399179 0.5225804471476038 1.0000
H H11 1.0 0.36865381569971184 0.5858199622723402 0.5225804250629689 1.0000
H H12 1.0 0.6313461834590437 0.4141800410663906 0.4774195738327994 1.0000
H H13 1.0 0.31431028685144935 0.8196157154065739 0.6791404152132217 1.0000
H H14 1.0 0.6856897143369894 0.18038428960152245 0.3208595847867784 1.0000
H H15 1.0 0.34479106743378174 0.8760764686242758 0.9125939033156766 1.0000
H H16 1.0 0.6552089337546569 0.12392353805318598 0.08740609668432334 1.0000
H H17 1.0 0.6276702639118907 0.07082929736407191 0.8555857916292609 1.0000
H H18 1.0 0.3723297360881092 0.9291707076440243 0.14441420837073918 1.0000
H H19 1.0 0.5290544713448315 0.21082075188220956 0.6123747619000296 1.0000
H H20 1.0 0.4709455286551686 0.7891792514565213 0.3876252380999705 1.0000