Synthesis, stability and bonding situation of tris-, bis- and mono[9-(azuleno[1,2-b]thienyl)]methyl cationsElectronic supplementary information (ESI) available: CV waves of compounds 7a, 8a and 9a, redox details of compounds 7a,b, 8a,b, and 9a,b along with those of 4a, 5a and 6a, ORTEP drawings and details of the X-ray analyses of compounds 2b and 9b and NMR details of the compounds reported. See http://www.rsc.org/suppdata/ob/b3/b302688d/
Ito, Shunji; Kubo, Takahiro; Kondo, Mao; Kabuto, Chizuko; Morita, Noboru; Asao, Toyonobu; Fujimori, Kunihide; Watanabe, Masataka; Harada, Nobuyuki; Yasunami, Masafumi; Organic & Biomolecular Chemistry 1 (2003) 2572–; doi:10.1039/b302688d

data_7151420
_publ_section_title
;
 Synthesis, stability and bonding situation of tris-, bis- and
 mono[9-(azuleno[1,2-b]thienyl)]methyl cationsElectronic supplementary
 information (ESI) available: CV waves of compounds 7a, 8a and 9a,
 redox details of compounds 7a,b, 8a,b, and 9a,b along with those of
 4a, 5a and 6a, ORTEP drawings and details of the X-ray analyses of
 compounds 2b and 9b and NMR details of the compounds reported. See
 http://www.rsc.org/suppdata/ob/b3/b302688d/
;
_journal_issue                   14
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              2572
_journal_paper_doi               10.1039/b302688d
_journal_volume                  1
_journal_year                    2003
_chemical_formula_moiety         'C38 H23 Cl2 F6 N2 O2 P S '
_chemical_formula_sum            'C38 H23 Cl2 F6 N2 O2 P S'
_chemical_formula_weight         787.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90
_cell_angle_beta                 108.615(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.160(4)
_cell_length_b                   28.552(9)
_cell_length_c                   9.773(4)
_cell_measurement_reflns_used    7414
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2951.2(19)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21560
_diffrn_reflns_theta_max         26.00
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         5735
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+0.1941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0916
_cod_data_source_file            b302688d.txt
_cod_data_source_block           m-ito-kondo2
_cod_original_cell_volume        2950(1)
_cod_original_formula_sum        'C38 H23 Cl2 F6 N2 O2 P S '
_cod_database_code               7151420