Brooker's di-<i>tert</i>-butylmerocyanine
Masciocchi, Norberto; Scuderi, Patrizia; Maspero, Angelo; Acta Crystallographica Section E 61 (2005) o227–o229; doi:10.1107/S1600536804034129

data_2205039
_publ_section_title
;
 Brooker's di-<i>tert</i>-butylmerocyanine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o227
_journal_page_last               o229
_journal_paper_doi               10.1107/S1600536804034129
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H29 N O'
_chemical_formula_moiety         'C22 H29 N O'
_chemical_formula_sum            'C22 H29 N O'
_chemical_formula_weight         323.46
_chemical_name_common            tert-butylmerocyanine
_chemical_name_systematic
;
4-[(1-Methyl-1,4-dihydropyridinylidene)ethylidene]-2,6-di-tert-butyl-2,5-
cyclohexadien-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.37(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.216(2)
_cell_length_b                   15.445(4)
_cell_length_c                   13.010(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      9
_cell_volume                     1969.6(11)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius)'
_computing_data_reduction        'Local programs'
_computing_molecular_graphics    'ORTEP-3 of WINGX (Farrugia, 1999)'
_computing_publication_material  CIF
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86  (Sheldrick, 1986)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3631
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  10800
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0790P)^2^+1.2544P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                1756
_reflns_number_total             3429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv6439.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205039
_cod_database_fobs_code          2205039