Information card for entry 4312085

Structure parameters

• Formula: C12 H23 I4 N3 Ni S2
• Calculated formula: C12 H22 I4 N3 Ni S2
• SMILES: [I-](I)I.I[Ni]123[S]4SCC(=[N]1CCCN2CCC[N]3=C(C4)C)C
• Title of publication: Ligand Oxidations in High-Spin Nickel Thiolate Complexes and Zinc Analogues
• Authors of publication: Balwant S. Chohan; Steven C. Shoner; Julie A. Kovacs; Michael J. Maroney
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7726 - 7734
• a: 8.508 ± 0.003 Å
• b: 9.681 ± 0.002 Å
• c: 14.066 ± 0.004 Å
• α: 90.97 ± 0.02°
• β: 91.61 ± 0.03°
• γ: 90.83 ± 0.02°
• Cell volume: 1157.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0996
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No