Crystal structure of 5,7,12,14-tetrahydro-5,14:7,12-bis([1,2]benzeno)pentacene-6,13-dione
Nozari, Mohammad; Jasinski, Jerry P.; Kaur, Manpreet; Addison, Anthony W.; Arabi Shamsabadi, Ahmad; Soroush, Masoud; Acta Crystallographica Section E 72 (2016) 1734–1738; doi:10.1107/S2056989016017461

data_2241925
_publ_section_title
;
 Crystal structure of
 5,7,12,14-tetrahydro-5,14:7,12-bis([1,2]benzeno)pentacene-6,13-dione
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1734
_journal_page_last               1738
_journal_paper_doi               10.1107/S2056989016017461
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C34 H20 O2'
_chemical_formula_sum            'C34 H20 O2'
_chemical_formula_weight         460.50
_chemical_name_common
Nonacyclo[14.6.6.6^5,12^.0^2,15^.0^4,13^.0^6,11^.0^17,22^.0^23,28^.0^29,34^]tetratriaconta-2(15),4(13),6,8,10,17,19,21,23,25,27,29(34),30,32-tetradecaene-3,14-dione
_chemical_name_systematic
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5,7,12,14-Tetrahydro-5,14:7,12-bis([1,2]benzeno)pentacene-6,13-dione
;
_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
_atom_sites_solution_primary     direct
_cell_angle_alpha                77.606(5)
_cell_angle_beta                 89.306(4)
_cell_angle_gamma                86.658(4)
_cell_formula_units_Z            4
_cell_length_a                   10.3419(4)
_cell_length_b                   11.7885(6)
_cell_length_c                   19.2267(11)
_cell_measurement_reflns_used    2655
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.4020
_cell_measurement_theta_min      3.8610
_cell_volume                     2285.5(2)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Rigaku OD, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Rigaku OD, 2012)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Rigaku OD, 2012)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffaction Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16688
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.537
_diffrn_reflns_theta_min         3.845
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Rigaku OD, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0938P)^2^+0.3137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                7068
_reflns_number_total             8703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2675sup1.cif
_cod_data_source_block           I
_cod_database_code               2241925
_cod_database_fobs_code          2241925
_shelx_hkl_checksum              75483
_shelx_res_checksum              13761