Structural, Optical, and Electrochemical Properties of Three-Dimensional Push-Pull Corannulenes
Yi-Lin Wu; Mihaiela C. Stuparu; Corinne Boudon; Jean-Paul Gisselbrecht; W. Bernd Schweizer; Kim K. Baldridge; Jay S. Siegel; François Diederich; Journal of Organic Chemistry 77 (2012) 11014–11026; doi:10.1021/jo302217n

data_4027788
_publ_section_title
;
 Structural, Optical, and Electrochemical Properties of Three-Dimensional
 Push-Pull Corannulenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              11014
_journal_page_last               11026
_journal_paper_doi               10.1021/jo302217n
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C41 H24 F3 N3 , C H Cl3'
_chemical_formula_sum            'C42 H25 Cl3 F3 N3'
_chemical_formula_weight         735.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                70.961(5)
_cell_angle_beta                 84.168(5)
_cell_angle_gamma                88.955(5)
_cell_formula_units_Z            4
_cell_length_a                   11.8172(15)
_cell_length_b                   14.954(2)
_cell_length_c                   20.549(3)
_cell_measurement_reflns_used    4040
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.11
_cell_measurement_theta_min      2.27
_cell_volume                     3414.5(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Platon, Ortep'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement
'OLEX2 (Dolomanov, 2009), SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_sigmaI/netI    0.1226
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39740
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_correction_T_min  0.9414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         11961
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                6279
_reflns_number_total             11961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo302217n_si_002.cif
_cod_data_source_block           8_CHCl3
_cod_original_cell_volume        3414.4(8)
_cod_database_code               4027788