Information card for entry 7006940

Structure parameters

• Formula: C18 H26 N4 Ni O4 S2
• Calculated formula: C18 H26 N4 Ni O4 S2
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N1[Ni]2(N(CC[NH2]2)S(=O)(=O)c2ccc(cc2)C)[NH2]CC1
• Title of publication: Design of base metal extractants. Part 1. Inter-ligand hydrogen bonding in the assembly of pseudo-macrocyclic bis(aminosulfonamidato)M(II) complexes.
• Authors of publication: Squires, Clare; Baxter, Christopher W.; Campbell, John; Lindoy, Leonard F.; McNab, Hamish; Parkin, Andrew; Parsons, Simon; Tasker, Peter A.; Wei, Gang; White, David J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 16
• Pages of publication: 2026 - 2034
• a: 12.832 ± 0.006 Å
• b: 6.912 ± 0.003 Å
• c: 12.253 ± 0.005 Å
• α: 90°
• β: 108.68 ± 0.03°
• γ: 90°
• Cell volume: 1029.5 ± 0.8 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No