Symmetrical Bis(fulvene) Chromophores: Model Compounds for Acceptor-Donor-Acceptor Dye Architectures
Shurdha, Endrit; Repasy, Brianne K.; Miller, Hannah A.; Dees, Kelsey; Iacono, Scott Thomas; Ball, David W.; Balaich, Gary James; RSC Advances  (2014) –; doi:10.1039/C4RA07738E

data_7217815
_publ_section_title
;
 Symmetrical Bis(fulvene) Chromophores: Model Compounds for
 Acceptor-Donor-Acceptor Dye Architectures
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/C4RA07738E
_journal_year                    2014
_chemical_formula_iupac          'C54 H54 O2'
_chemical_formula_moiety         'C54 H54 O2'
_chemical_formula_sum            'C54 H54 O2'
_chemical_formula_weight         734.97
_chemical_name_common
'2,5-bis(hexyloxy)-1,4-phenylene-bis(1,3-diphenylfulvene) dimer'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                79.160(2)
_cell_angle_beta                 75.233(2)
_cell_angle_gamma                77.829(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0302(19)
_cell_length_b                   14.195(3)
_cell_length_c                   15.533(3)
_cell_measurement_reflns_used    5410
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.8092
_cell_measurement_theta_min      2.1569
_cell_volume                     2069.2(7)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX 2 (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXP (Sheldrick, 2013)'
_computing_publication_material  'SHELXL (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43327
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.87
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0640P)^2^+0.3908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                6836
_reflns_number_total             9982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra07738e2.cif
_cod_data_source_block           I
_cod_database_code               7217815
_shelx_res_checksum              31383