Dynamic behavior, electrochromism, and two-photon absorption of dicyanomethylenated quinacridone.
Takeda, Takashi; Sugihara, Hiroyuki; Suzuki, Yasutaka; Kawamata, Jun; Akutagawa, Tomoyuki; The Journal of organic chemistry 79 (2014) 9669–9677; doi:10.1021/jo501800g

data_4030010
_publ_section_title
;
 Dynamic behavior, electrochromism, and two-photon absorption of
 dicyanomethylenated quinacridone.
;
_journal_issue                   20
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9669
_journal_page_last               9677
_journal_paper_doi               10.1021/jo501800g
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C46 H52 N6'
_chemical_formula_sum            'C46 H52 N6'
_chemical_formula_weight         688.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                84.1372(7)
_cell_angle_beta                 81.9146(7)
_cell_angle_gamma                68.2867(7)
_cell_formula_units_Z            2
_cell_length_a                   8.90134(16)
_cell_length_b                   13.2462(3)
_cell_length_c                   17.7316(4)
_cell_measurement_reflns_used    11102
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      3.60
_cell_volume                     1920.21(7)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22122
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             740.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6897
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1721P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2827
_reflns_number_gt                4352
_reflns_number_total             6897
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo501800g_si_002.cif
_cod_data_source_block           Quinacridone-C10-2
_cod_depositor_comments
'Adding full bibliography for 4030009--4030010.cif.'
_cod_original_cell_volume        1920.21(6)
_cod_database_code               4030010