Phenyl Groups versus tert-Butyl Groups as Solubilizing Substituents for Some [5]Phenacenes and [7]Phenacenes
Frank B. Mallory; Clelia W. Mallory; Colleen K. Regan; Rebecca J. Aspden; Annie Butler Ricks; Joy M. Racowski; Abigail I. Nash; Ahmara V. Gibbons; Patrick J. Carroll; Joseph M. Bohen; Journal of Organic Chemistry 78 (2013) 2040–2045; doi:10.1021/jo3020819

data_4028002
_publ_section_title
;
 Phenyl Groups versus tert-Butyl Groups as Solubilizing Substituents for
 Some [5]Phenacenes and [7]Phenacenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2040
_journal_page_last               2045
_journal_paper_doi               10.1021/jo3020819
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C41 H27 Br'
_chemical_formula_weight         599.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.764(4)
_cell_angle_beta                 75.340(4)
_cell_angle_gamma                69.306(4)
_cell_formula_units_Z            4
_cell_length_a                   12.9470(10)
_cell_length_b                   13.2698(10)
_cell_length_c                   18.1285(14)
_cell_measurement_temperature    143(1)
_cell_volume                     2776.3(4)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            73776
_diffrn_reflns_theta_full        64.56
_diffrn_reflns_theta_max         64.56
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    2.234
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         9045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0319P)^2^+3.3452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                8128
_reflns_number_total             9045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo3020819_si_002.cif
_cod_data_source_block           UP99200
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               4028002