Information card for entry 2231057

Structure parameters

• Chemical name: Diaquabis(<i>N</i>,<i>N</i>'-diethylnicotinamide-κ<i>N</i>^1^)bis(4- fluorobenzoato-κ<i>O</i>)copper(II)
• Formula: C34 H40 Cu F2 N4 O8
• Calculated formula: C34 H40 Cu F2 N4 O8
• SMILES: [Cu]([n]1cccc(c1)C(=O)N(CC)CC)([n]1cccc(c1)C(=O)N(CC)CC)(OC(=O)c1ccc(cc1)F)(OC(=O)c1ccc(cc1)F)([OH2])[OH2]
• Title of publication: Diaquabis(<i>N</i>,<i>N</i>'-diethylnicotinamide-κ<i>N</i>^1^)bis(4-fluorobenzoato-κ<i>O</i>)copper(II)
• Authors of publication: Necefoğlu, Hacali; Özbek, Füreya Elif; Öztürk, Vijdan; Adıgüzel, Vedat; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: m1164 - m1165
• a: 7.4802 ± 0.0002 Å
• b: 8.6753 ± 0.0002 Å
• c: 14.6695 ± 0.0004 Å
• α: 77.164 ± 0.003°
• β: 84.723 ± 0.004°
• γ: 65.151 ± 0.002°
• Cell volume: 842.23 ± 0.04 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: 0.0385
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes