Information card for entry 2240764

Structure parameters

• Chemical name: Triaqua(4-cyanobenzoato-κ^2^<i>O</i>,<i>O</i>')(nicotinamide-κ<i>N</i>^1^)zinc 4-cyanobenzoate
• Formula: C22 H20 N4 O8 Zn
• Calculated formula: C22 H20 N4 O8 Zn
• SMILES: [Zn]1([O]=C(O1)c1ccc(cc1)C#N)([OH2])([OH2])([OH2])[n]1cccc(c1)C(=O)N.O=C([O-])c1ccc(cc1)C#N
• Title of publication: Crystal structure of triaqua(4-cyanobenzoato-κ^2^<i>O</i>,<i>O</i>')(nicotinamide-κ<i>N</i>^1^)zinc 4-cyanobenzoate
• Authors of publication: Aşkın, Gülçin Şefiye; Necefoğlu, Hacali; Yılmaz Nayir, Gamze; Çatak Çelik, Raziye; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: 684 - 686
• a: 6.0858 ± 0.0002 Å
• b: 8.7031 ± 0.0003 Å
• c: 22.2357 ± 0.0006 Å
• α: 81.882 ± 0.002°
• β: 87.806 ± 0.003°
• γ: 88.007 ± 0.003°
• Cell volume: 1164.55 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.033
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes