Crystal structure of 1,2-bis[(2-<i>tert</i>-butylphenyl)imino]ethane
Silvino, Alexandre C.; Torres, Juliana M.; Acta Crystallographica Section E 71 (2015) o385–o386; doi:10.1107/S2056989015008610

data_2240610
_publ_section_title
;
 Crystal structure of 1,2-bis[(2-<i>tert</i>-butylphenyl)imino]ethane
;
_journal_coeditor_code           BG2548
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o385
_journal_page_last               o386
_journal_paper_doi               10.1107/S2056989015008610
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C22 H28 N2'
_chemical_formula_moiety         'C22 H28 N2'
_chemical_formula_sum            'C22 H28 N2'
_chemical_formula_weight         320.46
_chemical_name_common
;
1,2-Bis[(2-<i>tert</i>-butylphenyl)imino]ethane
;
_chemical_name_systematic
2-<i>tert</i>-Butyl-<i>N</i>-{2-[(2-<i>tert</i>-butylphenyl)imino]ethylidene}aniline
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.22(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.333(3)
_cell_length_b                   6.4740(13)
_cell_length_c                   12.519(3)
_cell_measurement_reflns_used    21498
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.348
_cell_measurement_theta_min      3.546
_cell_volume                     995.4(4)
_computing_cell_refinement
;
DIRAX/LSQ (Duisenberg, 1992)
;
_computing_data_collection
;
COLLECT (Nonius, 2004)
;
_computing_data_reduction
;
EvalCCD (Duisenberg <i>et al.</i>,  2003)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21498
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.546
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_description       plate
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.129
_refine_diff_density_min         -0.149
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.2479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                1284
_reflns_number_total             1811
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2548sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        995.5(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240610
_cod_database_fobs_code          2240610