Information card for entry 2231696

Structure parameters

• Chemical name: Diaquabis(4-bromobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>- diethylnicotinamide-κ<i>N</i>^1^)copper(II)
• Formula: C34 H40 Br2 Cu N4 O8
• Calculated formula: C34 H40 Br2 Cu N4 O8
• SMILES: Brc1ccc(C(=O)O[Cu](OC(=O)c2ccc(Br)cc2)([OH2])([OH2])([n]2cccc(c2)C(=O)N(CC)CC)[n]2cccc(c2)C(=O)N(CC)CC)cc1
• Title of publication: Diaquabis(4-bromobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)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: 9
• Pages of publication: m1317 - m1318
• a: 8.3621 ± 0.0002 Å
• b: 12.2183 ± 0.0003 Å
• c: 17.6504 ± 0.0004 Å
• α: 90°
• β: 101.478 ± 0.003°
• γ: 90°
• Cell volume: 1767.29 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes