N,N-Diarylanilinosquaraines and Their Application to Organic Photovoltaics
Wang, Siyi; Hall, Lincoln; Diev, Vyacheslav V.; Haiges, Ralf; Wei, Guodan; Xiao, Xin; Djurovich, Peter I.; Forrest, Stephen R.; Thompson, Mark E.; Chemistry of Materials 23 (2011) 4789–; doi:10.1021/cm2020803

data_4000822
_publ_section_title
;
 N,N-Diarylanilinosquaraines and Their Application to Organic
 Photovoltaics
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4789
_journal_paper_doi               10.1021/cm2020803
_journal_volume                  23
_journal_year                    2011
_chemical_formula_moiety         'C40 H28 N2 O6'
_chemical_formula_sum            'C40 H28 N2 O6'
_chemical_formula_weight         632.64
_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
_cell_angle_alpha                96.371(8)
_cell_angle_beta                 91.176(7)
_cell_angle_gamma                92.485(7)
_cell_formula_units_Z            2
_cell_length_a                   11.1895(9)
_cell_length_b                   11.7874(11)
_cell_length_c                   11.9792(9)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.5084
_cell_measurement_theta_min      8.3589
_cell_volume                     1568.3(2)
_computing_cell_refinement       'APEX2 v2010.11-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2011.4.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  optics
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14554
_diffrn_reflns_theta_full        59.29
_diffrn_reflns_theta_max         51.00
_diffrn_reflns_theta_min         3.71
_diffrn_source                   'ImuS microfucus source'
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2008/1'
_exptl_crystal_colour            'metallic green-blue'
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         4202
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0819
_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^)+(0.1285P)^2^+2.6012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2240
_refine_ls_wR_factor_ref         0.2434
_reflns_number_gt                2934
_reflns_number_total             4202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm2020803_si_002.cif
_cod_data_source_block           I
_cod_database_code               4000822
_cod_duplicate_entry 4000821