Information card for entry 2230878

Structure parameters

• Chemical name: Diaquabis(4-bromobenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)copper(II)
• Formula: C26 H24 Br2 Cu N4 O8
• Calculated formula: C26 H24 Br2 Cu N4 O8
• SMILES: C(=O)(c1ccc(cc1)Br)O[Cu]([n]1cccc(c1)C(=O)N)([n]1cccc(c1)C(=O)N)(OC(=O)c1ccc(cc1)Br)([OH2])[OH2]
• Title of publication: Diaquabis(4-bromobenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)copper(II)
• Authors of publication: Necefoğlu, Hacali; Özbek, Füreya Elif; Öztürk, Vijdan; Tercan, Barış; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m900 - m901
• a: 7.7072 ± 0.0003 Å
• b: 9.7536 ± 0.0005 Å
• c: 9.8471 ± 0.0004 Å
• α: 76.273 ± 0.002°
• β: 74.24 ± 0.002°
• γ: 85.024 ± 0.003°
• Cell volume: 691.86 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes