Information card for entry 2225719

Structure parameters

• Chemical name: Aquabis(isonicotinamide-κ<i>N</i>^1^)bis(4-methylbenzoato)- κ<i>O</i>;κ^2^<i>O</i>,<i>O</i>'-cadmium(II) monohydrate
• Formula: C28 H30 Cd N4 O8
• Calculated formula: C28 H30 Cd N4 O8
• SMILES: [Cd]1(OC(=O)c2ccc(cc2)C)(OC(=[O]1)c1ccc(cc1)C)([OH2])([n]1ccc(cc1)C(=O)N)[n]1ccc(cc1)C(=O)N.O
• Title of publication: Aquabis(isonicotinamide-κ<i>N</i>^1^)bis(4-methylbenzoato)-κ<i>O</i>;κ^2^<i>O</i>,<i>O</i>'-cadmium(II) monohydrate
• Authors of publication: Necefoğlu, Hacali; Çimen, Efdal; Tercan, Barış; Süzen, Yasemin; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: m392 - m393
• a: 9.5032 ± 0.0002 Å
• b: 12.3543 ± 0.0003 Å
• c: 13.6134 ± 0.0003 Å
• α: 78.278 ± 0.003°
• β: 69.776 ± 0.002°
• γ: 71.746 ± 0.003°
• Cell volume: 1416.18 ± 0.06 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.021
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes