Information card for entry 8101834

Structure parameters

• Chemical name: 1,3-bis(1-methyl-1H-tetrazol-5-ylthio)propane,
• Formula: C7 H12 N8 S2
• Calculated formula: C7 H12 N8 S2
• SMILES: S(c1n(nnn1)C)CCCSc1nnnn1C
• Title of publication: Crystal structure of 1,3-bis(1-methyl-1H-tetrazol-5-ylthio)propane, C~3~H~6~(SCN~4~CH~3~)~2~
• Authors of publication: Dou, Y.-L.; Zhang, G.-F.; Lei, Y.-J.; Fan, X.-Z.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 485 - 486
• a: 9.1455 ± 0.0018 Å
• b: 14.113 ± 0.003 Å
• c: 18.998 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2452.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No