Information card for entry 7056753

Structure parameters

• Chemical name: Methyl 2-(1H-tetrazol-1-yl)thiophene-3-carboxylate
• Formula: C7 H6 N4 O2 S
• Calculated formula: C7 H6 N4 O2 S
• SMILES: s1c(n2nnnc2)c(C(=O)OC)cc1
• Title of publication: Conformational Behaviour, Photochemistry and Flash Vacuum Pyrolysis of a 2-(1H-Tetrazol-1-yl)thiophene
• Authors of publication: Soares, Maria I.L.; Manaia Nunes, Cláudio; Gomes, Clara S. B.; Pinho e Melo, Teresa M. V. D.; Fausto, Rui
• Journal of publication: New Journal of Chemistry
• Year of publication: 2017
• a: 3.9245 ± 0.0005 Å
• b: 18.054 ± 0.002 Å
• c: 12.6455 ± 0.0015 Å
• α: 90°
• β: 98.936 ± 0.008°
• γ: 90°
• Cell volume: 885.1 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0388
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No