Intermolecular Interactions in π-Stacked Conjugated Molecules. Synthesis, Structure, and Spectral Characterization of Alkyl Bithiazole Oligomers
Amy B. Koren; M. David Curtis; Anthony H. Francis; Jeff W. Kampf; Journal of the American Chemical Society 125 (2003) 5040–5050; doi:10.1021/ja029216m

data_4113684
_publ_section_title
;
 Intermolecular Interactions in \p-Stacked Conjugated Molecules.
 Synthesis, Structure, and Spectral Characterization of Alkyl Bithiazole
 Oligomers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5040
_journal_page_last               5050
_journal_paper_doi               10.1021/ja029216m
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C28 H30 N4 O4 S4'
_chemical_formula_weight         614.80
_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                71.1000(10)
_cell_angle_beta                 88.3450(10)
_cell_angle_gamma                89.7350(10)
_cell_formula_units_Z            2
_cell_length_a                   4.71770(10)
_cell_length_b                   16.96430(10)
_cell_length_c                   19.44940(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.11
_cell_volume                     1472.03(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19477
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       plate
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0003(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         5810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0662P)^2^+0.0580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                4522
_reflns_number_total             5810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja029216msi20021107_024730_1.cif
_cod_data_source_block           akb(3P2)
_cod_database_code               4113684