Information card for entry 1507442

Structure parameters

• Formula: C14 H14 N2 O2 S4
• Calculated formula: C14 H14 N2 O2 S4
• SMILES: S1C(=CSC1=C1SC=CS1)C1=CN(C(=O)NC1=O)CCCC
• Title of publication: Hydrogen-Bonded Charge-Transfer Complexes of TTF Containing a Uracil Moiety: Crystal Structures and Electronic Properties of the Hydrogen Cyananilate and TCNQ Complexes
• Authors of publication: Morita, Yasushi; Maki, Suguru; Ohmoto, Makoto; Kitagawa, Hiroshi; Okubo, Takashi; Mitani, Tadaoki; Nakasuji, Kazuhiro
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 13
• Pages of publication: 2185
• a: 10.9333 ± 0.0005 Å
• b: 15.1525 ± 0.0006 Å
• c: 11.1724 ± 0.0005 Å
• α: 90°
• β: 114.297 ± 0.001°
• γ: 90°
• Cell volume: 1686.95 ± 0.13 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.578
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No