Information card for entry 2012989

Structure parameters

• Chemical name: Aquanitrato(3-hydroxy-5-hydroxymethyl-2-methylpyridine-4-carboxaldehyde 3-methylisothiosemicarbazone-κ^3^O,N^1^,N^4^)copper(II) nitrate
• Formula: C10 H16 Cu N6 O9 S
• Calculated formula: C10 H16 Cu N6 O9 S
• SMILES: [Cu]12([N](NC(=[NH]1)SC)=Cc1c(O2)c(C)[nH+]cc1CO)ON(=O)(=O).O.N(=O)(=O)[O-]
• Title of publication: Transition metal complexes with thiosemicarbazide-based ligands. XLIV. Aqua(3-hydroxy-5-hydroxymethyl-2-methylpyridine-4-carboxaldehyde 3-methylisothiosemicarbazone-κ^3^<i>O</i>,<i>N</i>^1^,<i>N</i>^4^)nitratocopper(II) nitrate
• Authors of publication: Leovac, Vukadin M.; Jevtović, Violeta S.; Bogdanović, Goran A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: m514 - m516
• a: 7.945 ± 0.003 Å
• b: 9.262 ± 0.003 Å
• c: 11.701 ± 0.003 Å
• α: 85.13 ± 0.02°
• β: 89.34 ± 0.03°
• γ: 80.35 ± 0.03°
• Cell volume: 845.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 3 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes