Information card for entry 1505996

Structure parameters

• Formula: C12 H15 N O2 S3
• Calculated formula: C12 H15 N O2 S3
• SMILES: S1C(=C(SC1=C1SC(=C(N1C)C)C(=O)OC)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: 7.4658 ± 0.0018 Å
• b: 7.624 ± 0.002 Å
• c: 12.073 ± 0.003 Å
• α: 99.855 ± 0.01°
• β: 97.556 ± 0.01°
• γ: 96.977 ± 0.009°
• Cell volume: 663.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.1288
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No