Information card for entry 7029085

Structure parameters

• Formula: C18 H20 Cl N3 Ni O2
• Calculated formula: C18 H20 Cl N3 Ni O2
• SMILES: [Ni]123Oc4c(C=[N]3CC[NH]2CC[N]1=Cc1c(O)cccc1)cccc4.[Cl-]
• 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: 10.8103 ± 0.0012 Å
• b: 14.5972 ± 0.0012 Å
• c: 12.1913 ± 0.0014 Å
• α: 90°
• β: 114.061 ± 0.013°
• γ: 90°
• Cell volume: 1756.6 ± 0.4 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: 0.1282
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.202
• Weighted residual factors for all reflections included in the refinement: 0.2425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No