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Urea.cif
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41 lines (38 loc) · 1.93 KB
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data_image0
_chemical_formula_structural C2O2N4H8
_chemical_formula_sum "C2 O2 N4 H8"
_cell_length_a 5.565
_cell_length_b 5.565
_cell_length_c 4.684
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_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 1.4734950584007188e-07 0.427123572327044 0.3260586720751494 1.0000
C C2 1.0 0.49999992991913744 0.9271229092542678 0.6739415243381726 1.0000
O O1 1.0 0.9999998526504942 0.4271233495058401 0.5978522801024765 1.0000
O O2 1.0 0.4999999245283019 0.9271230134770889 0.40214792058070026 1.0000
N N1 1.0 0.1468122641509434 0.5739332273135669 0.1768750042698548 1.0000
N N2 1.0 0.853187841868823 0.28031382749326145 0.17687528181041842 1.0000
N N3 1.0 0.6468122210242587 0.7803131176999101 0.8231249978650725 1.0000
N N4 1.0 0.3531877592093441 0.07393271338724168 0.8231247416737831 1.0000
H H1 1.0 0.26008585444743937 0.6872109433962263 0.2829317271562767 1.0000
H H2 1.0 0.739913748427673 0.16703537646001795 0.2829318659265585 1.0000
H H3 1.0 0.7600858903863432 0.6670353441150044 0.7170679483347566 1.0000
H H4 1.0 0.2399139209344115 0.18721083557951482 0.717067877882152 1.0000
H H5 1.0 0.14575341060197664 0.572876866127583 0.9592602967549103 1.0000
H H6 1.0 0.8542462264150943 0.28136950584007187 0.9592600960717335 1.0000
H H7 1.0 0.6457535615453728 0.7813693279424978 0.040739795046968404 1.0000
H H8 1.0 0.35424612219227314 0.07287698652291105 0.040739703245089666 1.0000