4,5-Bis(2,4-di-<i>tert</i>-butylphenoxy)phthalonitrile
van Tonder, Johannes H.; Muller, Theunis J.; Bezuidenhoudt, Barend C. B.; Acta Crystallographica Section E 67 (2011) o705–o706; doi:10.1107/S1600536811006118

data_2229453
_publ_section_title
;
 4,5-Bis(2,4-di-<i>tert</i>-butylphenoxy)phthalonitrile
;
_journal_coeditor_code           LR2003
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o705
_journal_page_last               o706
_journal_paper_doi               10.1107/S1600536811006118
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C36 H44 N2 O2'
_chemical_formula_moiety         'C36 H44 N2 O2'
_chemical_formula_sum            'C36 H44 N2 O2'
_chemical_formula_weight         536.76
_chemical_name_systematic
;
4,5-Bis(2,4-di-<i>tert</i>-butylphenoxy)phthalonitrile
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.7190(10)
_cell_angle_beta                 102.9960(10)
_cell_angle_gamma                110.9630(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9468(3)
_cell_length_b                   11.0416(4)
_cell_length_c                   15.3133(5)
_cell_measurement_reflns_used    7569
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      28.57
_cell_measurement_theta_min      2.84
_cell_volume                     1619.71(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenberg & Putz, 2005)'
_computing_publication_material  'WingGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31007
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.1
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7785
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+0.5205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                5255
_reflns_number_total             7785
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lr2003.cif
_cod_data_source_block           I
_cod_database_code               2229453
_cod_database_fobs_code          2229453