Information card for entry 4021827

Structure parameters

• Common name: EDT-TnbU
• 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
• Formula: C16 H16 N2 O2 S6
• Calculated formula: C16 H16 N2 O2 S6
• SMILES: S1C(SC(=C1)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: 7.995 ± 0.008 Å
• b: 9.958 ± 0.01 Å
• c: 12.6 ± 0.01 Å
• α: 100.03 ± 0.01°
• β: 92.439 ± 0.008°
• γ: 97.54 ± 0.01°
• Cell volume: 977 ± 1 ų
• Cell temperature: 200.2 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: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 2.419
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No