Information card for entry 2228243

Structure parameters

• Chemical name: 5,5'-(Butane-1,4-diyl)bis(1<i>H</i>-tetrazole) dihydrate
• Formula: C6 H14 N8 O2
• Calculated formula: C6 H14 N8 O2
• SMILES: [nH]1nnnc1CCCCc1[nH]nnn1.O.O
• Title of publication: 5,5'-(Butane-1,4-diyl)bis(1<i>H</i>-tetrazole) dihydrate
• Authors of publication: Xin, Jian-Hua; Tong, Xiao-Lan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3328
• a: 6.994 ± 0.003 Å
• b: 11.59 ± 0.005 Å
• c: 14.097 ± 0.006 Å
• α: 90°
• β: 100.716 ± 0.007°
• γ: 90°
• Cell volume: 1122.8 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes