Information card for entry 4344848

Structure parameters

• Chemical name: 4-(3,5-Dimethylpyrazol-4-yl)-1,2,4-triazole Monohydrate
• Formula: C7 H11 N5 O
• Calculated formula: C7 H11 N5 O
• SMILES: n1ncn(c1)c1c(n[nH]c1C)C.O
• Title of publication: Composition Space Analysis in the Development of Copper Molybdate Hybrids Decorated by a Bifunctional Pyrazolyl/1,2,4-Triazole Ligand.
• Authors of publication: Lysenko, Andrey B.; Senchyk, Ganna A.; Lukashuk, Liliana V.; Domasevitch, Konstantin V.; Handke, Marcel; Lincke, Jörg; Krautscheid, Harald; Rusanov, Eduard B.; Krämer, Karl W; Decurtins, Silvio; Liu, Shi-Xia
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 239
• a: 10.682 ± 0.0009 Å
• b: 7.9377 ± 0.0005 Å
• c: 10.7804 ± 0.0009 Å
• α: 90°
• β: 102.837 ± 0.007°
• γ: 90°
• Cell volume: 891.23 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No