Bis-corannulenoanthracene: An Angularly Fused Pentacene as a Precursor for Barrelene-Tethered Receptors for Fullerenes.
Kumarasinghe, K G Upul R; Fronczek, Frank R.; Valle, Henry U.; Sygula, Andrzej; Organic letters 18 (2016) 3054–3057; doi:10.1021/acs.orglett.6b01049

data_1543786
_publ_section_title
;
 Bis-corannulenoanthracene: An Angularly Fused Pentacene as a Precursor
 for Barrelene-Tethered Receptors for Fullerenes.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              3054
_journal_page_last               3057
_journal_paper_doi               10.1021/acs.orglett.6b01049
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C54 H24 O3, C7 H8'
_chemical_formula_sum            'C61 H32 O3'
_chemical_formula_weight         812.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.526(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8890(4)
_cell_length_b                   13.3104(6)
_cell_length_c                   13.9583(6)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      61.03
_cell_measurement_theta_min      3.30
_cell_volume                     1939.50(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19440
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        61.269
_diffrn_reflns_theta_max         61.269
_diffrn_reflns_theta_min         3.303
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       needle
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         3116
_refine_ls_number_restraints     530
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.3695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2737
_reflns_number_total             3116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b01049_si_003.cif
_cod_data_source_block           Compound10
_cod_database_code               1543786
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.801
_shelx_estimated_absorpt_t_max   0.913
_shelx_res_checksum              11048
_shelx_hkl_checksum              44192