Information card for entry 4301615

Structure parameters

• Formula: C8 H18 N6 Ni S2
• Calculated formula: C8 H18 N6 Ni S2
• SMILES: [Ni]123(N=C=S)(N=C=S)[N](CC[NH2]2)(CC[NH2]1)CC[NH2]3
• Title of publication: Chiral Synthesis of a Mononuclear Nickel(II) Complex Formed from an Achiral Tripodal Amine Ligand: Spontaneous Resolution
• Authors of publication: A. Srinivasa Rao; Abhijit Pal; Rajarshi Ghosh; Samar K. Das
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 1802 - 1804
• a: 8.646 ± 0.004 Å
• b: 10.852 ± 0.005 Å
• c: 14.704 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1379.6 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0694
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No