Information card for entry 4336820

Structure parameters

• Common name: [Ni(L)(H2O)3]I2(H2O)
• Formula: C13 H27 I2 N3 Ni O5
• Calculated formula: C13 H27 I2 N3 Ni O5
• SMILES: [I-].[I-].[Ni]12([N](=Cc3c(O2)cccc3)CC[N]21CC[NH2+]CC2)([OH2])([OH2])[OH2].O
• Title of publication: A Combined Experimental and Theoretical Investigation on the Role of Halide Ligands on the Catecholase-like Activity of Mononuclear Nickel(II) Complexes with a Phenol-Based Tridentate Ligand
• Authors of publication: Jaydeep Adhikary; Prateeti Chakraborty; Sudhanshu Das; Tanmay Chattopadhyay; Antonio Bauzá; Shyamal Kumar Chattopadhyay; Bipinbihari Ghosh; Franz A. Mautner; Antonio Frontera; Debasis Das
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13442 - 13452
• a: 9.5132 ± 0.0009 Å
• b: 12.5144 ± 0.0013 Å
• c: 17.8254 ± 0.0018 Å
• α: 90°
• β: 101.734 ± 0.016°
• γ: 90°
• Cell volume: 2077.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No