x23/data/Ethyl_carbamate.cif at main · ddmms/x23 · GitHub

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data_image0
_chemical_formula_structural       C6N2O4H14
_chemical_formula_sum              "C6 N2 O4 H14"
_cell_length_a       5.051
_cell_length_b       7.0110024227210195
_cell_length_c       7.543001291833378
_cell_angle_alpha    101.37001148095801
_cell_angle_beta     104.57998903701362
_cell_angle_gamma    76.65002356170162

_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  0.8619725889287183  0.7964452377751884  0.3658590227282171  1.0000
  C   C2        1.0  0.13806466844389736  0.20353502704985965  0.6341542693314497  1.0000
  C   C3        1.0  0.7815789860447396  0.5992008998554617  0.27631920056508913  1.0000
  C   C4        1.0  0.21845339205319386  0.4007805389062555  0.7236880957327462  1.0000
  C   C5        1.0  0.008079649034675009  0.27970592599394517  0.15329867730363847  1.0000
  C   C6        1.0  0.9919203507266849  0.7202802943562027  0.8467032354122519  1.0000
  N   N1        1.0  0.2524683544566489  0.1628258714928444  0.13169778119416628  1.0000
  N   N2        1.0  0.7475617747174567  0.8371440367131315  0.8683095649644742  1.0000
  O   O1        1.0  0.03667891904539889  0.4645589631783464  0.24007430783507155  1.0000
  O   O2        1.0  0.9633483245333837  0.5354165728576005  0.7599312294843562  1.0000
  O   O3        1.0  0.779667645471471  0.22513426152168023  0.10289730613149403  1.0000
  O   O4        1.0  0.22034500200397927  0.7748469557063229  0.8970832481544577  1.0000
  H   H1        1.0  0.6771400171260491  0.9024135645465621  0.3983991011204831  1.0000
  H   H2        1.0  0.32290515551885485  0.0975727639237426  0.6016204664755336  1.0000
  H   H3        1.0  0.019738651965505748  0.7819487891383701  0.49496371379897786  1.0000
  H   H4        1.0  0.9803086675071585  0.21801726163092663  0.5050414855749921  1.0000
  H   H5        1.0  0.9451033115596132  0.8575397086197086  0.27261399149596266  1.0000
  H   H6        1.0  0.054939062090334743  0.14243146313638405  0.7273979377016939  1.0000
  H   H7        1.0  0.6973295476013528  0.536766822823043  0.3683351892633066  1.0000
  H   H8        1.0  0.30270536879484805  0.46321050965266863  0.6316717718591156  1.0000
  H   H9        1.0  0.6278736928434281  0.6101069432160507  0.14509202365618207  1.0000
  H   H10       1.0  0.37215734487789004  0.38987347049008503  0.854915836345757  1.0000
  H   H11       1.0  0.42822528699310497  0.22065129357630967  0.15504649658591987  1.0000
  H   H12       1.0  0.5718008673966745  0.7793230334728597  0.8449626805722912  1.0000
  H   H13       1.0  0.24715421742316243  0.025305469825466782  0.0545230412321159  1.0000
  H   H14       1.0  0.7528585523254022  0.9746945301745332  0.9454769587678842  1.0000