Information card for entry 2311438

Structure parameters

• Chemical name: 1,2-Bis[(1-methyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]ethane
• Formula: C6 H10 N8 S2
• Calculated formula: C6 H10 N8 S2
• SMILES: S(c1n(nnn1)C)CCSc1n(nnn1)C
• Title of publication: A monoclinic polymorph of 1,2-bis-[(1-methyl-1<i>H</i>-tetra-zol-5-yl)sulfan-yl]ethane (BMTTE).
• Authors of publication: Argibay-Otero, Saray; Gómez-Paz, Olaya; Carballo, Rosa
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1523 - 1525
• a: 8.2456 ± 0.001 Å
• b: 13.7471 ± 0.0017 Å
• c: 9.6878 ± 0.0012 Å
• α: 90°
• β: 92.643 ± 0.004°
• γ: 90°
• Cell volume: 1097 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0232
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No