Information card for entry 4312677

Structure parameters

• Formula: C13 H28 N4 Ni O12 S
• Calculated formula: C13 H28 N4 Ni O12 S
• SMILES: [Ni]12([N](=Cc3c(O2)ccc(c3)N(=O)=O)CC[N]21CC[NH2+]CC2)([OH2])([OH2])[OH2].S(=O)(=O)([O-])[O-].O.O
• Title of publication: Equilibrium Studies in Solution Involving Nickel(II) Complexes of Flexidentate Schiff Base Ligands: Isolation and Structural Characterization of the Planar Red and Octahedral Green Species Involved in the Equilibrium
• Authors of publication: Suman Mukhopadhyay; Debdas Mandal; Dipesh Ghosh; Israel Goldberg; Muktimoy Chaudhury
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8439 - 8445
• a: 9.057 ± 0.0001 Å
• b: 9.528 ± 0.0001 Å
• c: 14.29 ± 0.0002 Å
• α: 77.676 ± 0.0009°
• β: 72.611 ± 0.001°
• γ: 64.206 ± 0.0006°
• Cell volume: 1054.55 ± 0.02 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No