Benzotrifuran (BTFuran): a building block for π-conjugated systems
Ferreira, Renan B.; Figueroa, Jose M.; Fagnani, Danielle E.; Abboud, Khalil A.; Castellano, Ronald K.; Chem. Commun.  (2017) –; doi:10.1039/C7CC04505K

data_7120519
_publ_section_title
;
 Benzotrifuran (BTFuran): a building block for \p-conjugated systems
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04505K
_journal_year                    2017
_chemical_formula_sum            'C12 H6 O3'
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_space_group_crystal_system      hexagonal
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_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-05-19 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
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_cell_length_c                   19.3349(9)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     1289.87(10)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SHELXTL-2014 (Bruker, 2014)'
_computing_publication_material  'SHELXTL-2014 (Bruker, 2014)'
_computing_structure_refinement  'SHELXTL-2014 (Bruker, 2014)'
_computing_structure_solution    'SHELXTL-2014 (Bruker, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         27.461
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.111
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_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            colourless
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_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.129
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_refine_diff_density_max         0.320
_refine_diff_density_min         -0.184
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_refine_ls_abs_structure_details
; 
 Flack x determined using 896 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0313
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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
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.3152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1897
_reflns_number_total             1972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc04505k2.cif
_cod_data_source_block           renan2
_cod_original_cell_volume        1289.87(13)
_cod_database_code               7120519
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2013-3
_shelx_res_checksum              51272