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_4021827
_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         'C16 H16 N2 O2 S6 '
_chemical_formula_sum            'C16 H16 N2 O2 S6'
_chemical_formula_weight         460.67
_chemical_melting_point          513
_chemical_name_common            EDT-TnbU
_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
;
_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             'Tue Nov 18 21:55:03 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                100.03(1)
_cell_angle_beta                 92.439(8)
_cell_angle_gamma                97.54(1)
_cell_formula_units_Z            2
_cell_length_a                   7.995(8)
_cell_length_b                   9.958(10)
_cell_length_c                   12.60(1)
_cell_measurement_reflns_used    2664
_cell_measurement_temperature    200.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     977(1)
_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_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9794
_diffrn_measured_fraction_theta_max 0.9794
_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  0.020
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9782
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.419
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3402
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.0021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                3402
_reflns_number_total             4369
_reflns_threshold_expression     F^2^>4.0\s(F^2^)
_cod_data_source_file            jo060748lsi20060410_124547_1.cif
_cod_original_formula_sum        'C16 H16 N2 O2 S6 '
_cod_database_code               4021827