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_7221726
_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            'C27 H23 I2 N O4 S2'
_chemical_formula_weight         743.38
_chemical_name_common
Benzhydryl-bis-(7-iodo-2,3-dihydro-thieno[3,4-b][1,4]dioxin-5-ylmethyl)-amine
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_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
_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                 109.866(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.806(3)
_cell_length_b                   18.527(3)
_cell_length_c                   15.312(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5551.1(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43744
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.450
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2896
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         11520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+7.8825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                8836
_reflns_number_total             11520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra10007k2.cif
_cod_data_source_block           11
_cod_original_cell_volume        5551.2(14)
_cod_database_code               7221726