Information card for entry 4309918

Structure parameters

• Chemical name: N,N'-bis(1-carboxy-2-mercaptoethyl)-1,2-diaminoethanenickel(II) N,N'-1,3-diammoniumpropane 3 water solvate
• Formula: C11 H24 N4 Ni O7 S2
• Calculated formula: C11 H24 N4 Ni O7 S2
• SMILES: [Ni]123SC[C@H]([NH]2CC[NH]3[C@@H](CS1)C(=O)[O-])C(=O)[O-].[NH3+]CCC[NH3+].O.O.O
• Title of publication: Structural and Spectroscopic Features of Mono- and Binuclear Nickel(II) Complexes with Tetradentate N(amine)2S(thiolate)2 Ligation
• Authors of publication: Robert T. Stibrany; Stephen Fox; Parimal K. Bharadwaj; Harvey J. Schugar; Joseph A. Potenza
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8234 - 8242
• a: 8.008 ± 0.0016 Å
• b: 13.371 ± 0.003 Å
• c: 18.151 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1943.5 ± 0.7 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No