Information card for entry 2205160

Structure parameters

• Chemical name: Aqua[4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolato]copper(II) nitrate monohydrate
• Formula: C13 H14 Br Cu N3 O6
• Calculated formula: C13 H14 Br Cu N3 O6
• SMILES: [Cu]12(Oc3ccc(Br)cc3C=[N]1Cc1[n]2cccc1)[OH2].O=N(=O)[O-].O
• Title of publication: Aqua[4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolato]copper(II) nitrate monohydrate
• Authors of publication: Sun, Yu-Xi; Gao, Gen-Zhi; Pei, Hong-Xia; Zhang, Rui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: m370 - m372
• a: 7.838 ± 0.002 Å
• b: 9.039 ± 0.002 Å
• c: 11.988 ± 0.002 Å
• α: 106.95 ± 0.01°
• β: 102.77 ± 0.01°
• γ: 93.04 ± 0.01°
• Cell volume: 786 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0932
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes