Information card for entry 4078706

Structure parameters

• Formula: C17 H27 N3 Ni O2 S3
• Calculated formula: C17 H27 N3 Ni O2 S3
• SMILES: [Ni]123SCC[N]42CC[N]3(CCS1)CCN(S(=O)(=O)c1ccc(cc1)C)CC4
• Title of publication: Hydride-Bridged NiRh Complexes with Tunable N3S2Dithiolato Ligands and Their Utilization as Catalysts for Hydrogenation of Aldehydes and CO2in Aqueous Media
• Authors of publication: Kure, Bunsho; Taniguchi, Ayami; Nakajima, Takayuki; Tanase, Tomoaki
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 13
• Pages of publication: 4791
• a: 7.434 ± 0.003 Å
• b: 11.928 ± 0.005 Å
• c: 13.261 ± 0.005 Å
• α: 61.393 ± 0.009°
• β: 81.831 ± 0.013°
• γ: 87.954 ± 0.016°
• Cell volume: 1021.2 ± 0.7 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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 significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No