Triperyleno[3,3,3]propellane triimides: Achieving a New Generation of Quasi-D3h Symmetric Nanostructures in Organic Electronics
Lv, Lingling; Roberts, Josiah; Xiao, Chengyi; Jia, Zhenmei; Jiang, Wei; Zhang , Guowei; Risko, Chad; Zhang, Lei; Chemical Science  (2019) –; doi:10.1039/C9SC00849G

data_1550878
_publ_section_title
;
 Triperyleno[3,3,3]propellane triimides: Achieving a New Generation of
 Quasi-D3h Symmetric Nanostructures in Organic Electronics
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00849G
_journal_year                    2019
_chemical_formula_sum            'C161 H153 N3 O6'
_chemical_formula_weight         2225.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-01-31 deposited with the CCDC.    2019-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.882(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.204(4)
_cell_length_b                   24.592(5)
_cell_length_c                   36.283(7)
_cell_measurement_reflns_used    8456
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.423
_cell_measurement_theta_min      2.732
_cell_volume                     16243(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            51068
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         1.000
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_T_max  0.9978
_exptl_absorpt_correction_T_min  0.9925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.910
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             4752
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.382
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1591
_refine_ls_number_reflns         27771
_refine_ls_number_restraints     5320
_refine_ls_restrained_S_all      1.385
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.1194
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1620P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3122
_refine_ls_wR_factor_ref         0.3459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15493
_reflns_number_total             27771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc00849g2.cif
_cod_data_source_block           1_sq
_cod_database_code               1550878
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              55331
_shelx_fab_checksum              53264