A biphenyl containing two electron-donating and two electron-accepting moieties: a rigid and small donor-acceptor-donor ladder system.
Greulich, Tobias W.; Suzuki, Naoya; Daniliuc, Constantin G.; Fukazawa, Aiko; Yamaguchi, Eriko; Studer, Armido; Yamaguchi, Shigehiro; Chemical communications (Cambridge, England) 52 (2016) 2374–2377; doi:10.1039/c5cc03063c

data_7118289
_publ_section_title
;
 A biphenyl containing two electron-donating and two electron-accepting
 moieties: a rigid and small donor-acceptor-donor ladder system.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2374
_journal_page_last               2377
_journal_paper_doi               10.1039/c5cc03063c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C40 H34 Br2 N2'
_chemical_formula_weight         702.51
_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   mixed
_audit_update_record
;
2015-03-06 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                87.925(2)
_cell_angle_beta                 67.674(2)
_cell_angle_gamma                66.578(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0372(6)
_cell_length_b                   12.6734(7)
_cell_length_c                   13.6066(7)
_cell_measurement_reflns_used    9713
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.3514
_cell_measurement_theta_min      3.5441
_cell_volume                     1600.69(15)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45014
_diffrn_reflns_theta_full        68.45
_diffrn_reflns_theta_max         68.45
_diffrn_reflns_theta_min         3.54
_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    3.444
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.127
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5859
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+1.9107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                5575
_reflns_number_total             5859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc03063c2.cif
_cod_data_source_block           stu7852
_cod_depositor_comments
'Adding full bibliography for 7118287--7118291.cif.'
_cod_database_code               7118289
_shelx_res_checksum              89053