Benzo[4,5]cyclohepta[1,2-b]fluorene: an isomeric motif for pentacene containing linearly fused five-, six- and seven-membered rings
Yang, Xuejin; Shi, Xueliang; Aratani, Naoki; Gonçalves, Théo P.; Huang, Kuo-Wei; Yamada, Hiroko; Chi, Chunyan; Miao, Qian; Chem. Sci. 7 (2016) 6176–; doi:10.1039/C6SC01795A

data_1543436
_publ_section_title
;
 Benzo[4,5]cyclohepta[1,2-b]fluorene: an isomeric motif for pentacene
 containing linearly fused five-, six- and seven-membered rings
;
_journal_issue                   9
_journal_name_full               'Chem. Sci.'
_journal_page_first              6176
_journal_paper_doi               10.1039/C6SC01795A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C40 H34, C2 H3 N'
_chemical_formula_sum            'C42 H37 N'
_chemical_formula_weight         555.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-16 deposited with the CCDC.
2016-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.177(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   8.4456(10)
_cell_length_c                   34.677(4)
_cell_measurement_reflns_used    2944
_cell_measurement_temperature    90
_cell_measurement_theta_max      21.87
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_cell_volume                     6127.0(12)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0902
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            31171
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.984
_diffrn_reflns_theta_max         24.984
_diffrn_reflns_theta_min         1.126
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.392
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_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0901P)^2^+1.8398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6379
_reflns_number_total             10677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc01795a2.cif
_cod_data_source_block           50320JW_0m
_cod_depositor_comments
'Adding full bibliography for 1543435--1543436.cif.'
_cod_original_cell_volume        6126.9(12)
_cod_database_code               1543436
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              89071
_shelx_hkl_checksum              77646