One-pot synthesis of sterically congested large aromatic hydrocarbons via 1,4-diphenyl-2,3-triphenylyne
Diego Rodriguez-Lojo; Dolores Perez; Diego Pena; Enrique Guitian; Chem.Commun. 49 (2013) 6274–; doi:10.1039/c3cc43103g

data_7109470
_publ_section_title
;
 One-pot synthesis of sterically congested large aromatic hydrocarbons via
 1,4-diphenyl-2,3-triphenylyne
;
_journal_name_full               Chem.Commun.
_journal_page_first              6274
_journal_paper_doi               10.1039/c3cc43103g
_journal_volume                  49
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C90 H54'
_chemical_formula_sum            'C90 H54'
_chemical_formula_weight         1135.34
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-10-14T14:00:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.7510(10)
_cell_angle_beta                 92.7850(10)
_cell_angle_gamma                118.860(5)
_cell_formula_units_Z            4
_cell_length_a                   16.4992(4)
_cell_length_b                   17.0089(3)
_cell_length_c                   27.7954(6)
_cell_measurement_reflns_used    20344
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.19
_cell_measurement_theta_min      2.99
_cell_measurement_wavelength     1.5418
_cell_volume                     6772.9(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Nonius FR591-KappaCCD2000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0471989
_diffrn_orient_matrix_UB_12      -0.0495984
_diffrn_orient_matrix_UB_13      0.0182638
_diffrn_orient_matrix_UB_21      -0.0437696
_diffrn_orient_matrix_UB_22      0.0195101
_diffrn_orient_matrix_UB_23      0.0303124
_diffrn_orient_matrix_UB_31      -0.0207469
_diffrn_orient_matrix_UB_32      -0.0444043
_diffrn_orient_matrix_UB_33      -0.0080281
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            94212
_diffrn_reflns_theta_full        61.19
_diffrn_reflns_theta_max         61.19
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.48
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1624
_refine_ls_number_reflns         20348
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.97
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                14351
_reflns_number_total             20348
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc43103g.txt
_cod_data_source_block           gt05zia2n
_cod_original_cell_volume        6772.9(3)
_cod_database_code               7109470