Dianthraceno[a,e]pentalenes: synthesis, crystallographic structures and applications in organic field-effect transistors
Gaole Dai; Jingjing Chang; Wenhua Zhang; Shiqiang Bai; Kuo-Wei Huang; Jianwei Xu; Chunyan Chi; Chem.Commun. 51 (2015) 503–; doi:10.1039/C4cc07630C

data_7116368
_publ_section_title
;
 Dianthraceno[a,e]pentalenes: synthesis, crystallographic structures and
 applications in organic field-effect transistors
;
_journal_name_full               Chem.Commun.
_journal_page_first              503
_journal_paper_doi               10.1039/C4cc07630C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C62 H60'
_chemical_formula_sum            'C62 H60'
_chemical_formula_weight         805.20
_chemical_name_common            DAP1
_chemical_name_systematic
'7,16-Bis(4-nonylphenyl) dianthraceno[a,e]pentalene'
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive, Light-sensitive'
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-16 # Formatted by publCIF

;
_cell_angle_alpha                95.603(4)
_cell_angle_beta                 92.746(4)
_cell_angle_gamma                93.200(4)
_cell_formula_units_Z            1
_cell_length_a                   4.9784(3)
_cell_length_b                   11.3963(7)
_cell_length_c                   19.9225(11)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.17
_cell_measurement_theta_min      3.90
_cell_volume                     1121.54(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22106
_diffrn_reflns_theta_full        61.28
_diffrn_reflns_theta_max         61.28
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.9664
_exptl_absorpt_correction_T_min  0.5979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.1920(1)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432.1
_exptl_crystal_recrystallization_method
'slow diffusion of methanol or acetonitrile into a chloroform solution'
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3426
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.1023
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+5.8817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2577
_refine_ls_wR_factor_ref         0.2621
_reflns_number_gt                3079
_reflns_number_total             3426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07630c2.cif
_cod_data_source_block           DAP1
_cod_original_cell_volume        1121.54(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116368
_publcif_datablock.id            {59b04797-4b41-4aed-a57d-fb7a38fe1fbc}