Information card for entry 7027661

Structure parameters

• Formula: C16 H25 Cl N4 Ni O4 S2
• Calculated formula: C16 H25 Cl N4 Ni O4 S2
• SMILES: [Ni]123[N](=C4C(=C(S1)SC)CCC4)CC([NH]2Cn1[n]3c(cc1C)C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Nickel(II)-induced activation of a carbon‒nitrogen single bond(s) of a co-ordinated ligand by hydroxylated substrates: generation of mono- and bi-nuclear complexes with modified ligand frameworks †
• Authors of publication: Bhattacharyya, Sudeep; Ghosh, Dipesh; Endo, Akira; Shimizu, Kunio; Weakley, Timothy J. R.; Chaudhury, Muktimoy
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 21
• Pages of publication: 3859
• a: 7.8562 ± 0.0012 Å
• b: 20.9125 ± 0.0016 Å
• c: 12.727 ± 0.0013 Å
• α: 90°
• β: 99.381 ± 0.011°
• γ: 90°
• Cell volume: 2063 ± 0.4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 7
• 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: 0.066
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections: 2.49
• Goodness-of-fit parameter for all reflections included in the refinement: 2.73
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No