Stimuli-Responsive Azulene-Based Conjugated Oligomers with Polyaniline-like Properties
Elizabeth Amir; Roey J. Amir; Luis M. Campos; Craig J. Hawker; Journal of the American Chemical Society 133 (2011) 10046–10049; doi:10.1021/ja203267g

data_4106353
_publ_section_title
;
 Stimuli-Responsive Azulene-Based Conjugated Oligomers with
 Polyaniline-like Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10046
_journal_page_last               10049
_journal_paper_doi               10.1021/ja203267g
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C22 H30 Br2'
_chemical_formula_weight         454.28
_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                 97.271(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.224(5)
_cell_length_b                   4.8977(9)
_cell_length_c                   15.896(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2025.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1031
_diffrn_reflns_av_sigmaI/netI    0.1068
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14843
_diffrn_reflns_theta_full        26.58
_diffrn_reflns_theta_max         26.58
_diffrn_reflns_theta_min         0.78
_exptl_absorpt_coefficient_mu    4.004
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                2376
_reflns_number_total             4097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja203267g_si_002.cif
_cod_data_source_block           h051310
_cod_original_cell_volume        2025.3(6)
_cod_database_code               4106353