Information card for entry 1542559

Structure parameters

• Formula: C68 H74 N2 Ni O2 P3 S3 Si3
• Calculated formula: C68 H74 N2 Ni O2 P3 S3 Si3
• SMILES: [Ni]123([P](c4c(S1)c([Si](C)(C)C)ccc4)(c1c(S2)c([Si](C)(C)C)ccc1)c1c(S3)c([Si](C)(C)C)ccc1)N=C=O.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: [NiIII(OMe)]-mediated reductive activation of CO2affording a Ni(κ1-OCO) complex
• Authors of publication: Chiou, Tzung-Wen; Tseng, Yen-Ming; Lu, Tsai-Te; Weng, Tsu-Chien; Sokaras, Dimosthenes; Ho, Wei-Chieh; Kuo, Ting-Shen; Jang, Ling-Yun; Lee, Jyh-Fu; Liaw, Wen-Feng
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 3640
• a: 27.5733 ± 0.0007 Å
• b: 17.0409 ± 0.0005 Å
• c: 27.8585 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13090 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No