Information card for entry 8102810

Structure parameters

• Common name: aqua-[1,10-di(1H-1,2,4-triazol-1-yl)decane]
• Chemical name: aqua-[1,10-di(1H-1,2,4-triazol-1-yl)decane]
• Formula: C28 H50 N12 O
• Calculated formula: C28 H50 N12 O
• Title of publication: Crystal structure of 1,10-di(1H-1,2,4-triazol-1-yl)decane hydrate, C28H48N12 · H2O
• Authors of publication: Dao-Cheng Xia; Ying-Ying Liu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 4
• Pages of publication: 649
• a: 29.4698 ± 0.0017 Å
• b: 5.4438 ± 0.0002 Å
• c: 21.5078 ± 0.0017 Å
• α: 90°
• β: 113.803 ± 0.008°
• γ: 90°
• Cell volume: 3156.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.512
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No