Synthesis and crystal packing of large polycyclic aromatic hydrocarbons: hexabenzo[bc,ef,hi,kl,no,qr]coronene and dibenzo[fg,ij]phenanthro[9,10,1,2,3-pqrst]pentaphene
Kübel, Christian; Eckhardt, Karin; Enkelmann, Volker; Wegner, Gerhard; Müllen, Klaus; Journal of Materials Chemistry 10 (2000) 879–; doi:10.1039/a908941a

data_7203949
_publ_section_title
;
 Synthesis and crystal packing of large polycyclic aromatic
 hydrocarbons: hexabenzo[bc,ef,hi,kl,no,qr]coronene and
 dibenzo[fg,ij]phenanthro[9,10,1,2,3-pqrst]pentaphene
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              879
_journal_paper_doi               10.1039/a908941a
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C36 H18'
_chemical_formula_weight         450.54
_chemical_name_systematic
;
Dibenzo[fg,ij]phenanthro[3,2,1,10,9-pqrst]pentaphene
;
_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           CRYSTALS
_cell_angle_alpha                90.00
_cell_angle_beta                 106.293(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   45.381(1)
_cell_length_b                   5.1771(7)
_cell_length_c                   18.266(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      16.38
_cell_volume                     4119.1(6)
_computing_cell_refinement       'Cad4 (Nonius)'
_computing_data_collection       'Cad4 (Nonius)'
_computing_data_reduction        'Molen (Nonius)'
_computing_molecular_graphics    'Crystals (Watkin, 1997)'
_computing_publication_material  'Crystals (Watkin, 1997)'
_computing_structure_refinement  'Crystals (Watkin, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo,1992)'
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method       'Theta-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_number            4011
_diffrn_reflns_theta_max         66.0
_diffrn_reflns_theta_min         3.0
_exptl_absorpt_coefficient_mu    0.591
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_ls_extinction_coef       16.6(41)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         2079
_refine_ls_R_factor_obs          0.047
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          2112
_reflns_number_total             4011
_reflns_observed_criterion       >3sigma(F)
_cod_data_source_file            a908941a.txt
_cod_data_source_block           kueb
_cod_original_cell_volume        4110.1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7203949