Two-Dimensional Networks of Ethylenedithiotetrathiafulvalene Derivatives with the Hydrogen-Bonded Functionality of Uracil, and Channel Structure of Its Tetracyanoquinodimethane Complex
Yasushi Morita; Eigo Miyazaki; Yoshikazu Umemoto; Kozo Fukui; Kazuhiro Nakasuji; Journal of Organic Chemistry 71 (2006) 5631–5637; doi:10.1021/jo060748l

data_4021829
_publ_contact_author_address
;
Department of Chemistry
Graduate School of Science
Osaka University
Toyonaka, Osaka, 560-0043
Japan
;
_publ_contact_author_email       morita@chem.sci.osaka-u.ac.jp
_publ_contact_author_fax         81-6-6850-5395
_publ_contact_author_name        'Yasushi Morita'
_publ_contact_author_phone       81-6-6850-5393
_publ_section_title
;
 Two-Dimensional Networks of Ethylenedithiotetrathiafulvalene
 Derivatives with the Hydrogen-Bonded Functionality of Uracil,
 and Channel Structure of Its Tetracyanoquinodimethane Complex
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5631
_journal_page_last               5637
_journal_paper_doi               10.1021/jo060748l
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C44 H36 N8 O4 S12 '
_chemical_formula_sum            'C44 H36 N8 O4 S12'
_chemical_formula_weight         1125.54
_chemical_melting_point          493
_chemical_name_common            EDT-TnbU-TCNQ
_chemical_name_systematic
; 
2-{4-(N1'-n-Butyluracil-5'-yl)-1,3-dithiole-2-ylidene}-5,6-dihydro-
1,3-dithiole[4,5-b][1,4]dithiin Tetracyanoquinodimethane Complex
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sun May  8 17:33:28 2005'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                89.770(10)
_cell_angle_beta                 89.155(10)
_cell_angle_gamma                86.373(9)
_cell_formula_units_Z            1
_cell_length_a                   4.518(2)
_cell_length_b                   14.316(5)
_cell_length_c                   18.966(6)
_cell_measurement_reflns_used    2404
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1224.2(7)
_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  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15041
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2524
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.0041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.04000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                2524
_reflns_number_total             5573
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo060748lsi20060410_124547_3.cif
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C44 H36 N8 O4 S12 '
_cod_database_code               4021829