Information card for entry 2223244

Structure parameters

• Chemical name: Tetraaquabis(isonicotinamide-κ<i>N</i>^1^)nickel(II) bis(4-formylbenzoate) dihydrate
• Formula: C28 H34 N4 Ni O14
• Calculated formula: C28 H34 N4 Ni O14
• SMILES: C(=O)(c1ccc(cc1)C=O)[O-].O.[Ni]([n]1ccc(cc1)C(=O)N)([n]1ccc(cc1)C(=O)N)([OH2])([OH2])([OH2])[OH2].C(=O)(c1ccc(cc1)C=O)[O-].O
• Title of publication: Tetraaquabis(isonicotinamide-κ<i>N</i>^1^)nickel(II) bis(4-formylbenzoate) dihydrate
• Authors of publication: Hökelek, Tuncer; Yılmaz, Filiz; Tercan, Barış; Gürgen, Ferdi; Necefoğlu, Hacali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: m1101 - m1102
• a: 6.4338 ± 0.0001 Å
• b: 6.9059 ± 0.0002 Å
• c: 18.1649 ± 0.0003 Å
• α: 81.658 ± 0.002°
• β: 85.16 ± 0.003°
• γ: 71.816 ± 0.001°
• Cell volume: 758.01 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0423
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes