A boron-doped helicene as a highly soluble, benchtop-stable green emitter
Schickedanz, Kai; Trageser, Timo; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias; Chemical Communications (Cambridge, United Kingdom) 51 (2015) 15808–15810; doi:10.1039/c5cc07208e

data_7117996
_publ_section_title
;
 A boron-doped helicene as a highly soluble, benchtop-stable green emitter
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   87
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              15808
_journal_page_last               15810
_journal_paper_doi               10.1039/c5cc07208e
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C26 H15 B Br4'
_chemical_formula_sum            'C26 H15 B Br4'
_chemical_formula_weight         657.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-08-25 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.908(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6333(9)
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_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      3.37
_cell_volume                     2247.4(2)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
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_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_number            29288
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.213
_exptl_absorpt_coefficient_mu    7.175
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_refine_diff_density_min         -0.531
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3822
_reflns_number_total             4584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc07208e2-3.cif
_cod_data_source_block           wa2129
_cod_database_code               7117996
_shelx_estimated_absorpt_t_min   0.343
_shelx_estimated_absorpt_t_max   0.634
_shelxl_version_number           2014/6
_shelx_res_checksum              20193