Crystal structures of a series of 6-aryl-1,3-diphenylfulvenes
Peloquin, Andrew J.; Adas, Sonya K.; Iacono, Scott T.; Balaich, Gary J.; Acta Crystallographica Section E 75 (2019) 838–842; doi:10.1107/S205698901900700X

data_2242946
_publ_section_title
;
 Crystal structures of a series of 6-aryl-1,3-diphenylfulvenes
;
_journal_coeditor_code           HB7824
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              838
_journal_page_last               842
_journal_paper_doi               10.1107/S205698901900700X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C29 H28'
_chemical_formula_moiety         'C29 H28'
_chemical_formula_sum            'C29 H28'
_chemical_formula_weight         376.51
_chemical_name_common
1,3-diphenyl-6-(2,3,4,5,6-pentamethylphenyl)fulvene
_chemical_name_systematic
{3-[(2,3,4,5,6-Pentamethylphenyl)methylidene]-4-phenylcyclopenta-1,4-dien-1-yl}benzene
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.192(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.987(7)
_cell_length_b                   5.8273(14)
_cell_length_c                   23.557(6)
_cell_measurement_reflns_used    3475
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.239
_cell_measurement_theta_min      2.296
_cell_volume                     4228.9(18)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012) and Mercury (Macrae, <i>et
al.</i>,
2008)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.533
_diffrn_reflns_theta_min         2.068
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+4.4117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                3213
_reflns_number_total             4394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7824sup1.cif
_cod_data_source_block           IV
_cod_original_cell_volume        4228.9(17)
_cod_database_code               2242946
_cod_database_fobs_code          2242946
_shelx_hkl_checksum              63987
_shelx_res_checksum              20345