Information card for entry 1505997

Structure parameters

• Formula: C11 H12 N2 S3
• Calculated formula: C11 H12 N2 S3
• SMILES: S1C(C#N)=C(N(C)C1=C1SC(=C(S1)C)C)C
• Title of publication: Trithiaazafulvalene: a promising building block between tetrathiafulvalene and dithiadiazafulvalene.
• Authors of publication: Eid, Samar; Guerro, Michel; Roisnel, Thierry; Lorcy, Dominique
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 2377 - 2380
• a: 7.3439 ± 0.0005 Å
• b: 7.4671 ± 0.0005 Å
• c: 12.4818 ± 0.0008 Å
• α: 90.986 ± 0.005°
• β: 103.213 ± 0.005°
• γ: 111.187 ± 0.005°
• Cell volume: 617.54 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No