Information card for entry 4021828

Structure parameters

• Common name: EDT-TphU
• Chemical name: 2-{4-(N1'-n-Phenyluracil-5'-yl)-1,3-dithiole-2-ylidene}-5,6-dihydro- 1,3-dithiole[4,5-b][1,4]dithiin
• Formula: C18 H12 N2 O2 S6
• Calculated formula: C18 H12 N2 O2 S6
• SMILES: S1C(SC=C1C1=CN(C(=O)NC1=O)c1ccccc1)=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: 36.01 ± 0.02 Å
• b: 5.545 ± 0.003 Å
• c: 23.48 ± 0.01 Å
• α: 90°
• β: 125.16 ± 0.02°
• γ: 90°
• Cell volume: 3833 ± 3 ų
• Cell temperature: 200.2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No