Information card for entry 2312017

Structure parameters

• Chemical name: Bis{(<i>S</i>)-2-[(2-hydroxybenzyl)amino]-4-methylpentanoato-κ^2^<i>N</i>,<i>O</i>}(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II)
• Formula: C38 H44 N4 Ni O6
• Calculated formula: C38 H44 N4 Ni O6
• SMILES: [Ni]123(OC(=O)[C@@H]([NH]1Cc1c(O)cccc1)CC(C)C)(OC(=O)[C@@H]([NH]3Cc1c(O)cccc1)CC(C)C)[n]1c3c4[n]2cccc4ccc3ccc1
• Title of publication: Crystal structure and DFT study of bis-{(<i>S</i>)-2-[(2-hy-droxy-benzyl)-amino]-4-methyl-penta-noato-κ²<i>N</i>,<i>O</i>}(1,10-phenanthroline-κ²<i>N</i>,<i>N</i>')nickel(II).
• Authors of publication: Faizi, Md Serajul Haque; Dege, Necmi; Malinkin, Sergey
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 9
• Pages of publication: 1393 - 1397
• a: 12.9336 ± 0.0004 Å
• b: 14.5249 ± 0.0004 Å
• c: 19.9141 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3741.05 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes