Diindole-annulated naphthalene diimides: synthesis and optical and electronic properties of syn- and anti-isomers.
Suraru, Sabin-Lucian; Burschka, Christian; Würthner, Frank; The Journal of organic chemistry 79 (2014) 128–139; doi:10.1021/jo402365s

data_4029057
_publ_section_title
;
 Diindole-annulated naphthalene diimides: synthesis and optical and
 electronic properties of syn- and anti-isomers.
;
_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              128
_journal_page_last               139
_journal_paper_doi               10.1021/jo402365s
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C50 H60 N4 O4'
_chemical_formula_sum            'C50 H60 N4 O4'
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
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_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.837(2)
_cell_length_b                   5.7769(6)
_cell_length_c                   19.372(2)
_cell_measurement_reflns_used    6005
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.27
_cell_measurement_theta_min      3.65
_cell_volume                     2066.8(4)
_computing_cell_refinement       'Bruker-SAINT V8.30C'
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_diffrn_measured_fraction_theta_max 0.980
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_point_group_measured_fraction_full 0.984
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_diffrn_reflns_theta_max         74.957
_diffrn_reflns_theta_min         2.991
_diffrn_source                   ImuS_microsource_with_mirror
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6460
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_size_min          0.015
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_refine_diff_density_min         -0.243
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_refine_ls_abs_structure_details
;
 Flack x determined using 1925 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.03(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8107
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.1516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1203
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                5699
_reflns_number_total             8107
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           sas511f
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_shelxl_version_number           2013-4
_shelx_res_checksum              94783
_shelx_hkl_checksum              7987