Photophysics and Electrochemistry of Conjugated Oligothiophenes Prepared by Using Azomethine Connections
Marie Bourgeaux; W. G. Skene; Journal of Organic Chemistry 72 (2007) 8882–8892; doi:10.1021/jo701515j

data_4023030
_publ_section_title
;
 Photophysics and Electrochemistry of Conjugated Oligothiophenes
 Prepared by Using Azomethine Connections
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8882
_journal_page_last               8892
_journal_paper_doi               10.1021/jo701515j
_journal_volume                  72
_journal_year                    2007
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C49 H76 N4 O9 S3'
_chemical_formula_weight         961.32
_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           SHELXL-97
_cell_angle_alpha                84.775(2)
_cell_angle_beta                 83.451(2)
_cell_angle_gamma                76.160(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8332(6)
_cell_length_b                   13.9286(7)
_cell_length_c                   17.0327(6)
_cell_measurement_reflns_used    10739
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      72.04
_cell_measurement_theta_min      2.62
_cell_volume                     2702.1(2)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker Smart 2000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29748
_diffrn_reflns_theta_full        72.09
_diffrn_reflns_theta_max         72.09
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        -0.01
_diffrn_standards_number         60
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.3600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         10113
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.1150
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1693P)^2^+10.0898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3640
_refine_ls_wR_factor_ref         0.3754
_reflns_number_gt                7604
_reflns_number_total             10113
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo701515j-File004.cif
_cod_data_source_block           sken10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (76
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (99
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (117 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4023030