Fluorescence of a Chiral Pentaphene Derivative Derived from the Hexabenzocoronene Motif
Rietsch, Philipp; Soyka, Jan; Brülls, Steffen; Er, Jasmin; Hoffmann, Katrin; Beerhues, Julia; Sarkar, Biprajit; Resch-Genger, Ute; Eigler, Siegfried; Chemical Communications  (2019) –; doi:10.1039/C9CC05451K

data_7123962
_publ_section_title
;
 Fluorescence of a Chiral Pentaphene Derivative Derived from the
 Hexabenzocoronene Motif
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05451K
_journal_year                    2019
_chemical_formula_sum            'C34 H35'
_chemical_formula_weight         443.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-06-14 deposited with the CCDC.    2019-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                109.226(4)
_cell_angle_beta                 102.182(4)
_cell_angle_gamma                108.712(4)
_cell_formula_units_Z            4
_cell_length_a                   11.0477(12)
_cell_length_b                   16.493(3)
_cell_length_c                   16.663(3)
_cell_measurement_reflns_used    6384
_cell_measurement_temperature    104(2)
_cell_measurement_theta_max      25.401
_cell_measurement_theta_min      2.337
_cell_volume                     2539.4(7)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'Saint+ (Bruker, 2009)'
_computing_molecular_graphics    'Diamond 3D, version 4.0'
_computing_publication_material  shelxle
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      104(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            72902
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.401
_diffrn_reflns_theta_min         2.337
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7435
_exptl_absorpt_correction_T_min  0.7083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CHCl3/MeOH 9/1'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0550P)^2^+1.1296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6384
_reflns_number_total             9328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05451k2.cif
_cod_data_source_block           bip486_a
_cod_database_code               7123962
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              95404