Chemistry of 1-Fluoro-2,3,4-triphenylcyclobutadiene Dimers
Angshuman R. Choudhury; Deepak Chopra; Tayur N. Guru Row; Kuppuswamy Nagarajan; John D. Roberts; Journal of Organic Chemistry 72 (2007) 9732–9735; doi:10.1021/jo701900k

data_4023118
_publ_contact_author             'Farrugia, Louis J.'
_publ_contact_author_email       louis@chem.gla.ac.uk
_publ_section_title
;
 Chemistry of 1-Fluoro-2,3,4-triphenylcyclobutadiene Dimers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9732
_journal_page_last               9735
_journal_paper_doi               10.1021/jo701900k
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C44 H30 O'
_chemical_formula_weight         574.68
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-12-28T12:04:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                70.931(3)
_cell_angle_beta                 82.481(3)
_cell_angle_gamma                70.186(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1899(16)
_cell_length_b                   11.7329(17)
_cell_length_c                   13.374(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1560.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11734
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.2043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                3381
_reflns_number_total             5670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo701900k-File004.cif
_cod_data_source_block           kncal6_m
_cod_database_code               4023118