Polymorphism of Dehydrobenzo[14]annulene Possessing Two Methyl Ester Groups in Noncentrosymmetric Positions
Hisaki, Ichiro; Kometani, Eriko; Shigemitsu, Hajime; Saeki, Akinori; Seki, Shu; Tohnai, Norimitsu; Miyata, Mikiji; Crystal Growth & Design 11 (2011) 5488–5497; doi:10.1021/cg201075z

data_4510905
_publ_section_title
;
 Polymorphism of Dehydrobenzo[14]annulene Possessing Two Methyl Ester
 Groups in Noncentrosymmetric Positions
;
_journal_coden_ASTM              CGDEFU
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5488
_journal_page_last               5497
_journal_paper_doi               10.1021/cg201075z
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C30 H16 O4'
_chemical_formula_sum            'C30 H16 O4'
_chemical_formula_weight         440.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.3050(9)
_cell_angle_beta                 93.7500(9)
_cell_angle_gamma                91.7710(10)
_cell_formula_units_Z            4
_cell_length_a                   9.88125(18)
_cell_length_b                   10.12115(18)
_cell_length_c                   22.1855(4)
_cell_measurement_reflns_used    14511
_cell_measurement_temperature    213.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      4.0
_cell_volume                     2203.00(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.141
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24504
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     614
_refine_ls_number_reflns         7759
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                3073
_reflns_number_total             7759
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_duplicate_entry             4501319
_cod_data_source_file            cg201075z_si_005.cif
_cod_data_source_block           '[14]DBA_Form_II''
_cod_depositor_comments
;
 Marked entry as being related to ChemSpider entry 30661338.

 Antanas Vaitkus,
 2020-09-30
;
_cod_original_cell_volume        2203.01(7)
_cod_original_formula_sum        'C60 H32 O8 '
_cod_database_code               4510905