Information card for entry 4021829

Structure parameters

• Common name: EDT-TnbU-TCNQ
• Chemical name: 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
• Formula: C44 H36 N8 O4 S12
• Calculated formula: C44 H36 N8 O4 S12
• SMILES: C1(=CSC(S1)=C1SC2=C(S1)SCCS2)C1C(=O)NC(=O)N(C=1)CCCC.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N.C1(SC=C(S1)C1C(=O)NC(=O)N(C=1)CCCC)=C1SC2=C(S1)SCCS2
• Title of publication: Two-Dimensional Networks of Ethylenedithiotetrathiafulvalene Derivatives with the Hydrogen-Bonded Functionality of Uracil, and Channel Structure of Its Tetracyanoquinodimethane Complex
• Authors of publication: Yasushi Morita; Eigo Miyazaki; Yoshikazu Umemoto; Kozo Fukui; Kazuhiro Nakasuji
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5631 - 5637
• a: 4.518 ± 0.002 Å
• b: 14.316 ± 0.005 Å
• c: 18.966 ± 0.006 Å
• α: 89.77 ± 0.01°
• β: 89.155 ± 0.01°
• γ: 86.373 ± 0.009°
• Cell volume: 1224.2 ± 0.7 ų
• Cell temperature: 113.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No