2,11-Dibromo-5,8-dibutyl[4]helicene
Isobe, Hiroyuki; Matsuno, Taisuke; Hitosugi, Shunpei; Nakanishi, Waka; Acta Crystallographica Section E 68 (2012) o1239–; doi:10.1107/S1600536812013141

data_2234345
_publ_section_title
;
 2,11-Dibromo-5,8-dibutyl[4]helicene
;
_journal_coeditor_code           NK2148
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1239
_journal_paper_doi               10.1107/S1600536812013141
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H26 Br2'
_chemical_formula_moiety         'C26 H26 Br2'
_chemical_formula_sum            'C26 H26 Br2'
_chemical_formula_weight         498.29
_chemical_name_common
;
4,16-dibromo-8,12-dibutyltetracyclo[8.8.0.0^2,7^.0^13,18^]octadeca-
1(10),2(7),3,5,8,11,13(18),14,16-nonaene
;
_chemical_name_systematic        2,11-Dibromo-5,8-dibutyl[4]helicene
_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                75.012(4)
_cell_angle_beta                 84.682(4)
_cell_angle_gamma                79.067(4)
_cell_formula_units_Z            4
_cell_length_a                   7.611(2)
_cell_length_b                   13.394(4)
_cell_length_c                   22.552(7)
_cell_measurement_reflns_used    7028
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.73
_cell_volume                     2178.2(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), Yadokari-XG 2009 (Kabuto <i>et
al.</i>, 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25036
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    3.731
_exptl_absorpt_correction_T_max  0.7067
_exptl_absorpt_correction_T_min  0.3169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         10029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.3827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                7642
_reflns_number_total             10029
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2148.cif
_cod_data_source_block           I
_cod_database_code               2234345
_cod_database_fobs_code          2234345