Organic soluble and uniform film forming oligoethylene glycol substituted BODIPY small molecules with improved hole mobility.
Singh, Saumya; Venugopalan, Vijay; Krishnamoorthy, Kothandam; Physical chemistry chemical physics : PCCP 16 (2014) 13376–13382; doi:10.1039/c4cp01098a

data_7215229
_publ_section_title
;
 Organic soluble and uniform film forming oligoethylene glycol substituted
 BODIPY small molecules with improved hole mobility.
;
_journal_issue                   26
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              13376
_journal_page_last               13382
_journal_paper_doi               10.1039/c4cp01098a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C56 H47 B F2 N4 O'
_chemical_formula_sum            'C56 H47 B F2 N4 O'
_chemical_formula_weight         840.79
_chemical_name_common            TBT-1
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                73.484(4)
_cell_angle_beta                 86.016(3)
_cell_angle_gamma                72.070(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0667(5)
_cell_length_b                   13.6645(6)
_cell_length_c                   16.4680(6)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.240
_cell_volume                     2271.16(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.826
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.1005
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18242
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      1.230
_exptl_crystal_density_method    multi-scan
_exptl_crystal_description       rod
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         9289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.6071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1993
_reflns_number_gt                4465
_reflns_number_total             9289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cp01098a2.cif
_cod_data_source_block           TBT-1
_cod_depositor_comments          'Adding full bibliography for 7215229.cif.'
_cod_original_cell_volume        2271.16(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215229