3,3''-Bis(9-hydroxyfluoren-9-yl)-1,1':3',1''-terphenyl
Skobridis, Konstantinos; Theodorou, Vassiliki; Paraskevopoulos, Georgios; Seichter, Wilhelm; Weber, Edwin; Acta Crystallographica Section E 69 (2013) o1514–o1515; doi:10.1107/S1600536813024033

data_2238667
_publ_section_title
;
 3,3''-Bis(9-hydroxyfluoren-9-yl)-1,1':3',1''-terphenyl
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1514
_journal_page_last               o1515
_journal_paper_doi               10.1107/S1600536813024033
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C44 H30 O2'
_chemical_formula_moiety         'C44 H30 O2'
_chemical_formula_sum            'C44 H30 O2'
_chemical_formula_weight         590.68
_chemical_melting_point_gt       485
_chemical_melting_point_lt       487
_chemical_name_systematic
;
3,3''-Bis(9-hydroxyfluoren-9-yl)-1,1':3',1''-terphenyl
;
_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_method           SHELXL97
_cell_angle_alpha                76.0700(10)
_cell_angle_beta                 78.0800(10)
_cell_angle_gamma                66.9170(10)
_cell_formula_units_Z            4
_cell_length_a                   11.2292(3)
_cell_length_b                   12.4823(3)
_cell_length_c                   24.4440(5)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.28
_cell_volume                     3034.98(13)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2007)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEXII CCD'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55787
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         13774
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0457P)^2^+0.7340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                9930
_reflns_number_total             13774
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2410.cif
_cod_data_source_block           I
_cod_original_cell_volume        3034.99(13)
_cod_database_code               2238667