Crystal structure of (<i>E</i>)-<i>N</i>^1^-[(anthracen-9-yl)methylidene]-<i>N</i>^4^-phenylbenzene-1,4-diamine
Faizi, Md. Serajul Haque; Haque, Ashanul; Ahmad, Musheer; Golenya, Irina A.; Acta Crystallographica Section E 73 (2017) 137–140; doi:10.1107/S2056989016020612

data_2242007
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-<i>N</i>^1^-[(anthracen-9-yl)methylidene]-<i>N</i>^4^-phenylbenzene-1,4-diamine
;
_journal_coeditor_code           ZS2373
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              137
_journal_page_last               140
_journal_paper_doi               10.1107/S2056989016020612
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C27 H20 N2'
_chemical_formula_moiety         'C27 H20 N2'
_chemical_formula_sum            'C27 H20 N2'
_chemical_formula_weight         372.45
_chemical_name_systematic
(<i>E</i>)-<i>N</i>^1^-[(Anthracen-9-yl)methylidene]-<i>N</i>^4^-phenylbenzene-1,4-diamine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.645(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   11.1554(8)
_cell_length_b                   45.224(3)
_cell_length_c                   11.5856(8)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.70
_cell_volume                     5805.6(7)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenberg & Putz, 2006)
;
_computing_publication_material
;
DIAMOND (Brandenberg & Putz, 2006)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            70261
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.047
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_correction_T_min  0.9444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         10276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+1.8680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                6957
_reflns_number_total             10276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2373sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        5805.5(7)
_cod_database_code               2242007
_cod_database_fobs_code          2242007
_shelx_hkl_checksum              20255
_shelx_res_checksum              97343