Information card for entry 1517967

Structure parameters

• Common name: NiCl4(PPh2(THF)2)2
• Formula: C40 H48 Cl4 Ni O4 P2
• Calculated formula: C40 H48 Cl4 Ni O4 P2
• SMILES: c1(ccccc1)[P+](c1ccccc1)([C@H]1CCCO1)[C@H]1OCCC1.c1(ccccc1)[P+](c1ccccc1)([C@H]1CCCO1)[C@@H]1CCCO1.[Cl-][Ni](Cl)(Cl)[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: 10.1261 ± 0.0008 Å
• b: 23.4579 ± 0.0018 Å
• c: 17.8192 ± 0.0014 Å
• α: 90°
• β: 106.355 ± 0.0012°
• γ: 90°
• Cell volume: 4061.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0789
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No