Information card for entry 1517964

Structure parameters

• Common name: NiCl3(PPh3)ClPPh3
• Formula: C36 H30 Cl4 Ni P2
• Calculated formula: C36 H30 Cl4 Ni P2
• SMILES: [Ni]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)(Cl)Cl.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)Cl
• Title of publication: Tandem redox mediator/Ni(ii) trihalide complex photocycle for hydrogen evolution from HCl
• Authors of publication: Hwang, Seung Jun; Powers, David C.; Maher, Andrew G.; Nocera, Daniel G.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 917
• a: 17.435 ± 0.004 Å
• b: 15.662 ± 0.003 Å
• c: 24.139 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6592 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No