Information card for entry 2210715

Structure parameters

• Chemical name: Bis[1,3-dihydroxy-2-hydroxymethyl-2-(5-nitrosalicylidimino)propane- κ^3^N,O,O']nickel(II) pyridine solvate
• Formula: C27 H31 N5 Ni O12
• Calculated formula: C27 H31 N5 Ni O12
• SMILES: [Ni]1234(Oc5ccc(N(=O)=O)cc5C=[N]3C(C[OH]1)(CO)CO)Oc1ccc(N(=O)=O)cc1C=[N]4C(C[OH]2)(CO)CO.n1ccccc1
• Title of publication: Bis[1,3-dihydroxy-2-hydroxymethyl-2-(5-nitro-2-oxidobenzylideneamino)propane-κ^3^<i>N</i>,<i>O</i>,<i>O</i>']nickel(II) pyridine solvate
• Authors of publication: Ali, Hapipah M.; Puvaneswary, Subramaniam; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m2739 - m2740
• a: 11.2465 ± 0.0001 Å
• b: 11.4857 ± 0.0002 Å
• c: 21.9861 ± 0.0003 Å
• α: 90°
• β: 101.105 ± 0.001°
• γ: 90°
• Cell volume: 2786.85 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes