Synthesis of furo[3,2-b:4,5-b']diindoles and their optical and electrochemical properties.
Hoang, Huy Do; Janke, Julia; Amirjanyan, Aneta; Ghochikyan, Tariel; Flader, Anika; Villinger, Alexander; Ehlers, Peter; Lochbrunner, Stefan; Surkus, Annette-Enrica; Langer, Peter; Organic & biomolecular chemistry 16 (2018) 6543–6551; doi:10.1039/c8ob01737a

data_7156395
_publ_section_title
;
 Synthesis of furo[3,2-b:4,5-b']diindoles and their optical and
 electrochemical properties.
;
_journal_issue                   35
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6543
_journal_page_last               6551
_journal_paper_doi               10.1039/c8ob01737a
_journal_volume                  16
_journal_year                    2018
_chemical_formula_moiety         'C30 H16 F6 N2 O'
_chemical_formula_sum            'C30 H16 F6 N2 O'
_chemical_formula_weight         534.45
_chemical_name_systematic
5,6-Bis(3-(trifluoromethyl)phenyl)-5,6-dihydrofuro[3,2-<i>b</i>:4,5-<i>b'</i>]diindole
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-20 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.4790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3782(3)
_cell_length_b                   12.3739(3)
_cell_length_c                   15.7294(4)
_cell_measurement_reflns_used    3486
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.63
_cell_volume                     2376.32(10)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius Apex X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27895
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_correction_T_min  0.9805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6905
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.4601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                3956
_reflns_number_total             6905
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c8ob01737a2.cif
_cod_data_source_block           ch_dh1h075
_cod_depositor_comments          'Adding full bibliography for 7156395.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7156395