Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as potential materials for non-linear optics.
Souza, Talita Evelyn; Rosa, Iara Maria Landre; Legendre, Alexandre Oliveira; Paschoal, Diego; Maia, Lauro J. Q.; Dos Santos, Hélio F; Matins, Felipe Terra; Doriguetto, Antonio Carlos; Acta crystallographica Section B, Structural science, crystal engineering and materials 71 (2015) 416–426; doi:10.1107/S2052520615008859

data_2311674
_publ_section_title
;
 Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as
 potential materials for non-linear optics.
;
_journal_coeditor_code           AO5005
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              416
_journal_page_last               426
_journal_paper_doi               10.1107/S2052520615008859
_journal_volume                  71
_journal_year                    2015
_chemical_formula_analytical     'C19 H15 N3 O2'
_chemical_formula_iupac          'C19 H15 N3 O2'
_chemical_formula_moiety         'C19 H15 N3 O2'
_chemical_formula_sum            'C19 H15 N3 O2'
_chemical_formula_weight         317.34
_chemical_name_common            p-nitrobenzylidene-p-phenylaminoaniline
_chemical_name_systematic
;
N-[4-(4-Nitrobenzylideneamino)phenyl]phenylamine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.704(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3885(3)
_cell_length_b                   16.7902(4)
_cell_length_c                   8.9064(2)
_cell_measurement_reflns_used    7992
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.4575
_cell_measurement_theta_min      3.0744
_cell_volume                     1539.48(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15522
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.52
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.19
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3793
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                3037
_reflns_number_total             3793
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ao5005sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2311674