Information card for entry 2205676

Structure parameters

• Formula: C40 H40 N6 Ni O12
• Calculated formula: C40 H40 N6 Ni O12
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Ni]124([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.C1([O-])=C([O-])C(=O)C1=O.O.O.O.O.O.O.O.O
• Title of publication: Tris(1,10-phenanthroline)nickel(II) squarate octahydrate
• Authors of publication: Uçar, İbrahim; Yeşilel, Okan Zafer; Bulut, Ahmet; Ölmez, Halis; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: m947 - m949
• a: 10.9746 ± 0.0004 Å
• b: 21.409 ± 0.0011 Å
• c: 17.0115 ± 0.0006 Å
• α: 90°
• β: 98.468 ± 0.003°
• γ: 90°
• Cell volume: 3953.4 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0751
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No