Conjugated oligomers incorporating azulene building blocks – seven- vs. five-membered ring connectivity
Amir, Elizabeth; Murai, Masahito; Amir, Roey J.; Cowart, John S.; Chabinyc, Michael L.; Hawker, Craig J.; Chem. Sci. 5 (2014) 4483–; doi:10.1039/C4SC02210F

data_1517355
_publ_section_title
;
 Conjugated oligomers incorporating azulene building blocks -- seven- vs.
 five-membered ring connectivity
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              4483
_journal_paper_doi               10.1039/C4SC02210F
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C26 H16 S2'
_chemical_formula_weight         392.51
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.023(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.239(3)
_cell_length_b                   3.8855(7)
_cell_length_c                   25.404(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1800.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7860
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.390
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0029(13)
_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   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3070
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                1927
_reflns_number_total             3070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc02210f2.cif
_cod_data_source_block           l06142011_0m
_cod_depositor_comments
'Adding full bibliography for 1517355--1517356.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1517355