Information card for entry 2210835

Structure parameters

• Chemical name: Tris(phenanthroline-κ^2^N,N')nickel(II) bis(malate) tetrahydrate
• Formula: C44 H42 N6 Ni O14
• Calculated formula: C44 H42 N6 Ni O14
• SMILES: c1ccc2ccc3c4[n](ccc3)[Ni]35([n]1c24)([n]1cccc2c1c1[n]5cccc1cc2)[n]1cccc2ccc4ccc[n]3c4c12.OC(=O)CC(O)C(=O)[O-].O.O.OC(=O)CC(O)C(=O)[O-].O.O
• Title of publication: Tris(phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) bis(malate) tetrahydrate
• Authors of publication: Guo-Bing Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m2664 - m2665
• a: 19.7761 ± 0.0009 Å
• b: 14.4074 ± 0.0005 Å
• c: 14.8877 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4241.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes