Azaboradibenzo[6]helicene: Carrier Inversion Induced by Helical Homochirality
Takuji Hatakeyama; Sigma Hashimoto; Tsuyoshi Oba; Masaharu Nakamura; Journal of the American Chemical Society 134 (2012) 19600–19603; doi:10.1021/ja310372f

data_4118978
_publ_contact_author_address
;
    Institute for Chemical Research, Kyoto University, Gokasho, Uji, 
    Kyoto 611-0011, Japan. 
;
_publ_contact_author_email       ' hatake@scl.kyoto-u.ac.jp'
_publ_contact_author_fax         ' +81-774-38-3186 '
_publ_contact_author_name        'Takuji Hatakeyama'
_publ_contact_author_phone       ' +81-774-38-3184 '
_publ_section_title
;
 Azaboradibenzo[6]helicene: Carrier Inversion Induced by Helical
 Homochirality
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19600
_journal_page_last               19603
_journal_paper_doi               10.1021/ja310372f
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C32 H18 B Br2 N, C3 H7'
_chemical_formula_sum            'C35 H25 B Br2 N'
_chemical_formula_weight         630.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           17
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      17
_symmetry_space_group_name_Hall  'P 2c 2'
_symmetry_space_group_name_H-M   'P 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.696(3)
_cell_length_b                   12.111(4)
_cell_length_c                   23.872(7)
_cell_measurement_reflns_used    6709
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4981
_cell_measurement_theta_min      3.0630
_cell_volume                     2803.2(15)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
;
Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
?
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19893
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.917
_exptl_absorpt_correction_T_max  0.7207
_exptl_absorpt_correction_T_min  0.5683
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Numabs(Rigaku CrystalClear)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       Block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.033(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0609P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                4186
_reflns_number_total             5227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja310372f_si_004.cif
_cod_data_source_block           P-BN[6]heliceneBr2
_cod_original_cell_volume        2803.3(15)
_cod_database_code               4118978