Information card for entry 4305088

Structure parameters

• Chemical name: 2-hydroxy-1-(tetrazol-1-yl_-3-(tetrazol-2-yl)propane
• Formula: C5 H8 N8 O
• Calculated formula: C5 H8 N8 O
• SMILES: n1(nnnc1)CC(O)Cn1ncnn1
• Title of publication: A New Family of Spin-Crossover Complexes Based on a FeII(Tetrazolyl)4(MeCN)2- Type Core
• Authors of publication: Agata Białońska; Robert Bronisz; Marek Weselski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 4436 - 4438
• a: 8.508 ± 0.002 Å
• b: 11.454 ± 0.003 Å
• c: 9.485 ± 0.003 Å
• α: 90°
• β: 113.36 ± 0.03°
• γ: 90°
• Cell volume: 848.6 ± 0.4 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: 0.0642
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No