Enhanced π-frustration in carbo-benzenic chromophores
Baglai, Iaroslav; Maraval, Valérie; Bijani, Christian; Saffon-Merceron, Nathalie; Voitenko, Zoia; Volovenko, Yulian M.; Chauvin, Remi; Chemical Communications (Cambridge, United Kingdom) 49 (2013) 8374–8376; doi:10.1039/c3cc43204a

data_7109776
_publ_section_title
;
 Enhanced \p-frustration in carbo-benzenic chromophores
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   75
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              8374
_journal_page_last               8376
_journal_paper_doi               10.1039/c3cc43204a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C74 H48 N2'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 110.389(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.095(2)
_cell_length_b                   26.610(7)
_cell_length_c                   11.307(3)
_cell_measurement_reflns_used    2862
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.16
_cell_measurement_theta_min      2.84
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1136
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_min       -33
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_diffrn_reflns_number            41058
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_diffrn_reflns_theta_min         5.18
_exptl_absorpt_coefficient_mu    0.072
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_exptl_absorpt_correction_T_min  0.9816
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_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1355
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.6382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            chauvin-c3cc43204a.txt
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7109776