Functionalized Coronenes: Synthesis, Solid Structure, and Properties
Di Wu; Hua Zhang; Jinhua Liang; Haojie Ge; Chunyan Chi; Jishan Wu; Sheng Hua Liu; Jun Yin; Journal of Organic Chemistry 77 (2012) 11319–11324; doi:10.1021/jo302093t

data_4027783
_publ_section_title
;
 Functionalized Coronenes: Synthesis, Solid Structure, and Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              11319
_journal_page_last               11324
_journal_paper_doi               10.1021/jo302093t
_journal_volume                  77
_journal_year                    2012
_chemical_formula_sum            'C69 H77 O9'
_chemical_formula_weight         1050.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 99.000(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.1835(12)
_cell_length_b                   8.6921(2)
_cell_length_c                   31.6239(8)
_cell_measurement_temperature    100(2)
_cell_volume                     11452.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23845
_diffrn_reflns_theta_full        40.69
_diffrn_reflns_theta_max         40.69
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.9062
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             4504
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.684
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         3589
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.692
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.1139
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3468
_refine_ls_wR_factor_ref         0.3612
_reflns_number_gt                2868
_reflns_number_total             3589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo302093t_si_002.cif
_cod_data_source_block           e:\111104f\work\cu_111104f_0m
_cod_database_code               4027783