Influence of Benzene Ring Number Attached on non-conjugated 3,4- Ethylenedioxythiophene Derivatives for Solid State Polymerization
Xia, Jiangbin; Huang, Lili; Peng, Kai; Pei, Tong; RSC Adv.  (2015) –; doi:10.1039/C5RA10007K

data_7221725
_publ_section_title
;
 Influence of Benzene Ring Number Attached on non-conjugated 3,4-
 Ethylenedioxythiophene Derivatives for Solid State Polymerization
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA10007K
_journal_year                    2015
_chemical_formula_sum            'C20 H17 I2 N O4 S2'
_chemical_formula_weight         653.27
_chemical_name_common
'2-{[Benzhydryl-(7-iodo-2,3-dihydro-thieno[3,4-b][1,4]dioxin-5-ylmethyl)-amino]-methyl}-5-iodo-thiophene-3,4-diol '
_chemical_properties_physical    Heat-sensitive
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-25 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.591
_cell_length_b                   16.098(3)
_cell_length_c                   16.591(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4431.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.691
_diffrn_measured_fraction_theta_max 0.716
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25379
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    3.054
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0875
_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^)+(0.0583P)^2^+1.2314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                2810
_reflns_number_total             4320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra10007k2.cif
_cod_data_source_block           22
_cod_database_code               7221725