Electroactive C~2~ Symmetry Receptors Based on the Biphenyl Scaffold and Tetrathiafulvalene Units
Giovanna Delogu; Davide Fabbri; Maria Antonietta Dettori; Marc Sallé; Franck Le Derf; María-Jesús Blesa; Magali Allain; Journal of Organic Chemistry 71 (2006) 9096–9103; doi:10.1021/jo061446m

data_4022096
_publ_contact_author_address
;
Laboratoire CIMMA UMR CNRS 6200
2, bd Lavoisier
49045 Angers cedex
France
 
;
_publ_contact_author_email       marc.salle@univ-angers.fr
_publ_contact_author_fax         33(0)241735405
_publ_contact_author_name        'SALLE, Marc'
_publ_contact_author_phone       33(0)241735439
_publ_section_title
;
 Electroactive C~2~ Symmetry Receptors Based on the Biphenyl
 Scaffold and Tetrathiafulvalene Units
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9096
_journal_page_last               9103
_journal_paper_doi               10.1021/jo061446m
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C34 H34 O2 S16'
_chemical_formula_sum            'C34 H34 O2 S16'
_chemical_formula_weight         987.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-05-17
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3922(9)
_cell_length_b                   7.8682(5)
_cell_length_c                   48.276(7)
_cell_measurement_reflns_used    4858
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.65
_cell_measurement_theta_min      1.75
_cell_volume                     4308.3(8)
_computing_cell_refinement       'SELECT,CELL, STOE IPDS'
_computing_data_collection       'EXPOSE, STOE IPDS'
_computing_data_reduction        'INTEGRATE, STOE IPDS'
_computing_molecular_graphics    'DIAMOND 2.1e (Crystal impact GbR 2001)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Direct methods(SIR92,Altomare et al.,1993)'
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.599
_diffrn_measured_fraction_theta_max 0.599
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Oscillation Phi Incr 1.0 deg'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.122
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            15429
_diffrn_reflns_theta_full        25.84
_diffrn_reflns_theta_max         25.84
_diffrn_reflns_theta_min         1.8
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.9089
_exptl_absorpt_correction_T_min  0.8769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.9
_refine_diff_density_min         -0.844
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.783
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.783
_refine_ls_R_factor_gt           0.0913
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1124P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2572
_reflns_number_gt                1383
_reflns_number_total             4975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo061446msi20060712_061053.cif
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4022096