Engineering of an electronically decoupled difluoroindacene-pyrene dyad possessing high affinity for DNA
Rostron, James P.; Ulrich, Gilles; Retailleau, Pascal; Harriman, Anthony; Ziessel, Raymond; New Journal of Chemistry 29 (2005) 1241–; doi:10.1039/b507585h

data_7050006
_publ_section_title
;
 Engineering of an electronically decoupled difluoroindacene-pyrene
 dyad possessing high affinity for DNA
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1241
_journal_paper_doi               10.1039/b507585h
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         'C33 H31 B F2 N2, C1 H3 N1 O2'
_chemical_formula_sum            'C34 H34 B F2 N3 O2'
_chemical_formula_weight         565.45
_chemical_name_common
;
4,4-difluoro-8-(-1-pyrenyl)-1,3,5,7-tetramethyl-2,4-diethyl-4-
bora-3a,4a-diaza-s-indacene
;
_chemical_name_systematic
;
4,4-difluoro-8-(-1-pyrenyl)-1,3,5,7-tetramethyl-2,4-diethyl-4-bora-
3a,4a-diaza-s-indacene
;
_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                100.33
_cell_angle_beta                 90.79(2)
_cell_angle_gamma                104.64
_cell_formula_units_Z            2
_cell_length_a                   7.266(4)
_cell_length_b                   12.168(3)
_cell_length_c                   17.628(4)
_cell_measurement_reflns_used    2967
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.257
_cell_measurement_theta_min      0.998
_cell_volume                     1480.6(10)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6784
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4181
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1192P)^2^+1.0874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2367
_reflns_number_gt                2784
_reflns_number_total             4181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507585h.txt
_cod_data_source_block           GU65
_cod_database_code               7050006