Crystal structure of (pyridin-2-ylmethylidene)(triphenylmethyl)amine
Theppitak, Chatphorn; Meesangkaew, Manlika; Chanthee, Songwuit; Sriprang, Nimit; Chainok, Kittipong; Acta Crystallographica Section E 70 (2014) o1094–o1095; doi:10.1107/S160053681401959X

data_2239969
_publ_section_title
;
 Crystal structure of (pyridin-2-ylmethylidene)(triphenylmethyl)amine
;
_journal_coeditor_code           TK5243
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1094
_journal_page_last               o1095
_journal_paper_doi               10.1107/S160053681401959X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C25 H20 N2'
_chemical_formula_moiety         'C25 H20 N2'
_chemical_formula_sum            'C25 H20 N2'
_chemical_formula_weight         348.43
_chemical_name_systematic
;
(Pyridin-2-ylmethylidene)(triphenylmethyl)amine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.0719(5)
_cell_length_b                   16.3972(8)
_cell_length_c                   31.880(2)
_cell_measurement_reflns_used    3448
_cell_measurement_temperature    173(2)
_cell_volume                     3696.8(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Agilent Xcalibur (Sapphire3, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21735
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         73.08
_diffrn_reflns_theta_min         9.76
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.8860
_exptl_absorpt_correction_T_min  0.8490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.183
_refine_ls_abs_structure_details 'Flack (1983), XXX Friedel pairs'
_refine_ls_abs_structure_Flack   0.3(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0771P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1330
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                5059
_reflns_number_total             6965
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5243sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3696.7(4)
_cod_database_code               2239969
_cod_database_fobs_code          2239969