Information card for entry 1517966

Structure parameters

• Common name: ClPPh3OTf
• Formula: C19 H15 Cl F3 O3 P S
• Calculated formula: C19 H15 Cl F3 O3 P S
• SMILES: FC(F)(F)S(=O)(=O)[O-].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: 11.255 ± 0.002 Å
• b: 9.1501 ± 0.0018 Å
• c: 18.658 ± 0.004 Å
• α: 90°
• β: 93.04 ± 0.03°
• γ: 90°
• Cell volume: 1918.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0737
• 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: Yes
• Has Fobs: No