New fluorescent aryl- or ethynylaryl-boron-substituted indacenes as promising dyes
Ulrich, Gilles; Goze, Christine; Goeb, Sébastien; Retailleau, Pascal; Ziessel, Raymond; New Journal of Chemistry 30 (2006) 982–986; doi:10.1039/b604830g

data_7054209
_publ_section_title
;
 New fluorescent aryl- or ethynylaryl-boron-substituted indacenes as
 promising dyes
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              982
_journal_page_last               986
_journal_paper_doi               10.1039/b604830g
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C38 H39 B N2'
_chemical_formula_sum            'C38 H39 B N2'
_chemical_formula_weight         534.52
_chemical_name_common            'di-naphtalen-boron-substituted Bodipy'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.109(5)
_cell_angle_beta                 90.215(5)
_cell_angle_gamma                112.416(5)
_cell_formula_units_Z            4
_cell_length_a                   13.236(5)
_cell_length_b                   13.934(5)
_cell_length_c                   18.545(5)
_cell_measurement_reflns_used    5297
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.782
_cell_measurement_theta_min      0.998
_cell_volume                     3078.2(18)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) COLLECT (Hooft, 1998)'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) COLLECT (Hooft, 1998)'
_computing_data_reduction        'HKL package (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1980-2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .975
_diffrn_measured_fraction_theta_max .975
_diffrn_measurement_device_type  'Nonius kappa-CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15816
_diffrn_reflns_theta_full        20.74
_diffrn_reflns_theta_max         20.74
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         .214
_refine_diff_density_min         -.186
_refine_diff_density_rms         .040
_refine_ls_extinction_coef       0.0114(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         6224
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1036P)^2^+0.8391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                4350
_reflns_number_total             6224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604830g.txt
_cod_data_source_block           toto
_cod_database_code               7054209