t-Butyl Biphenylation of o-Dibromoarenes: A Route to Soluble Polycyclic Aromatic Hydrocarbons
Bharat Kumar; Christoph E. Strasser; Benjamin T. King; Journal of Organic Chemistry 77 (2012) 311–316; doi:10.1021/jo2019587

data_4026842
_publ_section_title
;
 t-Butyl Biphenylation of o-Dibromoarenes: A Route to Soluble Polycyclic
 Aromatic Hydrocarbons
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              311
_journal_page_last               316
_journal_paper_doi               10.1021/jo2019587
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C48 H38, 3(C6 H6)'
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_cell_angle_beta                 90.00
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_cell_formula_units_Z            9
_cell_length_a                   27.8608(8)
_cell_length_b                   27.8608(8)
_cell_length_c                   16.1433(11)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.532
_cell_volume                     10852.0(9)
_computing_cell_refinement       SAINT
_computing_data_collection       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.46
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_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_correction_T_min  0.9859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       prism
_exptl_crystal_F_000             4068
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_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.0557
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_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^)+(0.0731P)^2^+14.3932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                4063
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo2019587_si_001.cif
_cod_data_source_block           c:\users\christ~1\desktop\bharat~1\24\b026
_cod_original_sg_symbol_H-M      'R -3'
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