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_4113685
_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 H38 N4 O8 S4'
_chemical_formula_weight         686.86
_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                105.9970(10)
_cell_angle_beta                 91.4790(10)
_cell_angle_gamma                99.2800(10)
_cell_formula_units_Z            1
_cell_length_a                   4.99020(10)
_cell_length_b                   9.4924(2)
_cell_length_c                   16.9038(3)
_cell_measurement_reflns_used    5606
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.51
_cell_volume                     757.55(3)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_method       '\w 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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10353
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       yellow
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.017(5)
_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   1.213
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.1354
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+29.4356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3732
_refine_ls_wR_factor_ref         0.3790
_reflns_number_gt                2537
_reflns_number_total             3097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja029216msi20021107_024730_2.cif
_cod_data_source_block           akc(3H2)
_cod_database_code               4113685