1,2-Bis(2-<i>tert</i>-butylphenylimino)-1,2-dihydroacenaphthylene
Ferreira, L. C.; Filgueiras, Carlos A. L.; Horner, M.; Visentin, Lorenzo do C.; Bordinhao, Jairo; Acta Crystallographica Section E 63 (2007) o3427–o3427; doi:10.1107/S1600536807032011

data_2214821
_publ_section_title
;
 1,2-Bis(2-<i>tert</i>-butylphenylimino)-1,2-dihydroacenaphthylene
;
_journal_coeditor_code           OM2141
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3427
_journal_page_last               o3427
_journal_paper_doi               10.1107/S1600536807032011
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C32 H32 N2'
_chemical_formula_moiety         'C32 H32 N2'
_chemical_formula_sum            'C32 H32 N2'
_chemical_formula_weight         444.60
_chemical_melting_point          485
_chemical_name_common            Bis(N-2-tert-butylphenyl)imineacenaphthene
_chemical_name_systematic
;
1,2-Bis(2-<i>tert</i>-butylphenylimino)-1,2-dihydroacenaphthylene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                60.771(3)
_cell_angle_beta                 73.256(4)
_cell_angle_gamma                71.768(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0996(6)
_cell_length_b                   12.3843(7)
_cell_length_c                   12.4174(7)
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1
_cell_volume                     1270.06(13)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'COSMO (Bruker, 2004) and APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21526
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.149
_refine_ls_extinction_coef       0.0177(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0437
_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^)+(0.02P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                2066
_reflns_number_total             4709
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2141.cif
_cod_data_source_block           I
_cod_database_code               2214821
_cod_database_fobs_code          2214821