Information card for entry 4344849

Structure parameters

• Chemical name: poly-[bis-(4-(3,5-Dimethylpyrazol-4-yl)-1,2,4-triazole)-sulfato- copper(II)] Trihydrate
• Formula: C14 H24 Cu N10 O7 S
• Calculated formula: C14 H20 Cu N10 O7 S
• 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: 15.6052 ± 0.001 Å
• b: 7.1386 ± 0.0004 Å
• c: 19.6934 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2193.8 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No