β-Thiophene-Fused BF2-Azadipyrromethenes as Near-Infrared Dyes.
Wu, Yayang; Cheng, Chi; Jiao, Lijuan; Yu, Changjiang; Wang, Sufan; Wei, Yun; Mu, Xiaolong; Hao, Erhong; Organic letters 16 (2014) 748–751; doi:10.1021/ol4034622

data_1513502
_publ_section_title
;
 \b-Thiophene-Fused BF2-Azadipyrromethenes as Near-Infrared Dyes.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              748
_journal_page_last               751
_journal_paper_doi               10.1021/ol4034622
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C72 H78 B F2 N3 S2'
_chemical_formula_weight         1098.30
_chemical_name_common            azaBDTP5d
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                101.2790(10)
_cell_angle_beta                 107.3570(10)
_cell_angle_gamma                93.0430(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9539(10)
_cell_length_b                   16.0342(13)
_cell_length_c                   19.7306(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3514.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28177
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_correction_T_min  0.9799
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         14147
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0811
_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^)+(0.1526P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2340
_refine_ls_wR_factor_ref         0.2668
_reflns_number_gt                7273
_reflns_number_total             14147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol4034622_si_002.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1513502