Information card for entry 1505998

Structure parameters

• Formula: C13 H15 N O5 S3
• Calculated formula: C13 H15 N O5 S3
• SMILES: S1C(=C(SC21SC(=C(N(C2=O)C)C(=O)OC)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: 9.9722 ± 0.0003 Å
• b: 15.9458 ± 0.0005 Å
• c: 11.1555 ± 0.0004 Å
• α: 90°
• β: 115.648 ± 0.001°
• γ: 90°
• Cell volume: 1599.11 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No