Information card for entry 7029086

Structure parameters

• Formula: C17 H27 Cl2 N5 Ni O
• Calculated formula: C17 H27 Cl2 N5 Ni O
• SMILES: [Ni]1234(Cl)[n]5ccccc5C[NH]1CC[NH]2CC[NH]3Cc1[n]4cccc1.[Cl-].CO
• Title of publication: Binding multidentate ligands to Ni(2+): kinetic identification of preferential binding sites.
• Authors of publication: Nartop, Dilek; Clegg, William; Harrington, Ross W.; Henderson, Richard A.; Wills, Corinne Y.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 8
• Pages of publication: 3372 - 3382
• a: 13.9076 ± 0.0007 Å
• b: 11.3295 ± 0.0005 Å
• c: 14.162 ± 0.0007 Å
• α: 90°
• β: 117.87 ± 0.0008°
• γ: 90°
• Cell volume: 1972.62 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.052
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No