Cocrystal of <i>cis</i>- and <i>trans</i>-<i>N</i>-phenylformamide
Omondi, Bernard; Fernandes, Manuel A.; Layh, Marcus; Levendis, Demetrius C.; Acta Crystallographica Section C 64 (2008) o137–o138; doi:10.1107/S0108270108002746

data_2016483
_publ_section_title
;
 Cocrystal of <i>cis</i>- and <i>trans</i>-<i>N</i>-phenylformamide
;
_journal_coeditor_code           GD3183
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o137
_journal_page_last               o138
_journal_paper_doi               10.1107/S0108270108002746
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C7 H7 N O'
_chemical_formula_moiety         'C7 H7 N O'
_chemical_formula_sum            'C7 H7 N O'
_chemical_formula_weight         121.14
_chemical_name_common            N-Phenylformamide
_chemical_name_systematic
;
N-Phenylformamide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.771(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   31.177(3)
_cell_length_b                   6.1229(5)
_cell_length_c                   14.3335(12)
_cell_measurement_reflns_used    2001
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.85
_cell_volume                     2504.0(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics
;
PLATON (Spek, 2003) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7327
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale green'
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.7143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                1953
_reflns_number_total             2732
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3183.cif
_cod_data_source_block           I
_cod_original_cell_volume        2504.1(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016483
_cod_database_fobs_code          2016483