A triclinic polymorph of N-[5-(diphenylamino)penta-2,4-diyn-1-yl]benzamide
Ozaki, Koji; Okuno, Tsunehisa; IUCrData 4 (2019) x190371–; doi:10.1107/S2414314619003717

data_1550832
_publ_section_title
;
 A triclinic polymorph of
 N-[5-(diphenylamino)penta-2,4-diyn-1-yl]benzamide
;
_journal_coeditor_code           SJ4201
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x190371
_journal_paper_doi               10.1107/S2414314619003717
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'C24 H18 N2 O'
_chemical_formula_sum            'C24 H18 N2 O'
_chemical_formula_weight         350.42
_chemical_name_systematic
;
<i>N</i>-[5-(Diphenylamino)penta-2,4-diyn-1-yl]benzamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.228(19)
_cell_angle_beta                 91.207(14)
_cell_angle_gamma                94.27(2)
_cell_formula_units_Z            2
_cell_length_a                   5.033(5)
_cell_length_b                   11.682(10)
_cell_length_c                   15.433(15)
_cell_measurement_reflns_used    2799
_cell_measurement_temperature    93
_cell_measurement_theta_max      30.80
_cell_measurement_theta_min      2.32
_cell_volume                     899.1(15)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
<i>Mercury</i> (Macrae <i>et al</i>., 2008)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2014)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>, 1994)
;
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6092
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.020
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3091
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.5409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                2235
_reflns_number_total             3091
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            sj4201sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        899.2(14)
_cod_database_code               1550832
_cod_database_fobs_code          1550832