Tribenzopentaphene derivatives with lateral aromatic groups: the effect of the nature and position of substituents on emission properties
Alameddine, Bassam; Anju, Rajamohanan Sobhana; Al-Sagheer, Fakhreia; Jenny, Titus A.; New J. Chem. 40 (2016) 10363–; doi:10.1039/C6NJ02563C

data_7055834
_publ_section_title
;
 Tribenzopentaphene derivatives with lateral aromatic groups: the effect
 of the nature and position of substituents on emission properties
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              10363
_journal_paper_doi               10.1039/C6NJ02563C
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C30 H18 Br2'
_chemical_formula_weight         538.26
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_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
_audit_update_record
;
2016-08-18 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                64.451(5)
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_cell_angle_gamma                79.575(6)
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_cell_measurement_temperature    298.(2)
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_cell_measurement_theta_min      3.01
_cell_volume                     1108.84(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_number            9899
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
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_exptl_absorpt_coefficient_mu    3.672
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_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.200
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_refine_diff_density_max         0.421
_refine_diff_density_min         -0.456
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_refine_ls_extinction_method     SHELXL
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.1344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                3519
_reflns_number_total             4518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj02563c2.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 7055834.cif.'
_cod_original_cell_volume        1108.84(12)
_cod_database_code               7055834