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_4030009
_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         'C20 H17 N3'
_chemical_formula_sum            'C20 H17 N3'
_chemical_formula_weight         299.37
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.2668(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.1013(2)
_cell_length_b                   7.05282(15)
_cell_length_c                   10.41517(19)
_cell_measurement_reflns_used    2568
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.06
_cell_measurement_theta_min      4.25
_cell_volume                     741.42(3)
_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    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0353
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8522
_diffrn_reflns_theta_full        68.20
_diffrn_reflns_theta_max         68.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             316.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0741P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                2255
_reflns_number_total             2610
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo501800g_si_003.cif
_cod_data_source_block           BuCN-Acridone1
_cod_depositor_comments
'Adding full bibliography for 4030009--4030010.cif.'
_cod_database_code               4030009