One-Pot Synthesis of Tetraphene and Construction of Expanded Conjugated Aromatics.
Wang, Jianbo; Yao, Jinzhong; Wang, Hailong; Chen, Hao; Dong, Jingcheng; Zhou, Hongwei; The Journal of organic chemistry 81 (2016) 5250–5255; doi:10.1021/acs.joc.6b00890

data_4036908
_publ_section_title
;
 One-Pot Synthesis of Tetraphene and Construction of Expanded Conjugated
 Aromatics.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5250
_journal_page_last               5255
_journal_paper_doi               10.1021/acs.joc.6b00890
_journal_volume                  81
_journal_year                    2016
_chemical_formula_sum            'C18 H10 Br2'
_chemical_formula_weight         386.08
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 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            8
_cell_length_a                   13.3649(19)
_cell_length_b                   28.600(3)
_cell_length_c                   7.4174(11)
_cell_measurement_reflns_used    1783
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.5070
_cell_measurement_theta_min      3.1450
_cell_volume                     2835.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12326
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    5.704
_exptl_absorpt_correction_T_max  0.9452
_exptl_absorpt_correction_T_min  0.7635
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.849
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4509
_refine_ls_number_restraints     1069
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.2003
_refine_ls_R_factor_gt           0.1149
_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^)+(0.1090P)^2^+21.9359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2679
_refine_ls_wR_factor_ref         0.3118
_reflns_number_gt                2181
_reflns_number_total             4509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo6b00890_si_002.cif
_cod_data_source_block           20160118-2wjb
_cod_database_code               4036908