Information card for entry 1550436

Structure parameters

• Chemical name: [NiCl2(PNP-C1-Me)]
• Formula: C33 H38 Cl2 N2 Ni O4 P2
• Calculated formula: C33 H38 Cl2 N2 Ni O4 P2
• SMILES: [Ni]1(Cl)(Cl)[P](CN(C[P]1(c1c(OC)cccc1)c1c(OC)cccc1)C)(c1c(OC)cccc1)c1c(OC)cccc1.N#CC
• Title of publication: Performance of enhanced DuBois type water reduction catalysts (WRC) in artificial photosynthesis - effects of various proton relays during catalysis.
• Authors of publication: Viertl, Wolfgang; Pann, Johann; Pehn, Richard; Roithmeyer, Helena; Bendig, Marvin; Rodríguez-Villalón, Alba; Bereiter, Raphael; Heiderscheid, Max; Müller, Thomas; Zhao, Xia; Hofer, Thomas S.; Thompson, Mark E.; Shi, Shuyang; Brueggeller, Peter
• Journal of publication: Faraday discussions
• Year of publication: 2019
• Journal volume: 215
• Journal issue: 0
• Pages of publication: 141 - 161
• a: 12.8814 ± 0.0002 Å
• b: 18.6698 ± 0.0003 Å
• c: 14.5746 ± 0.0002 Å
• α: 90°
• β: 105.006 ± 0.0005°
• γ: 90°
• Cell volume: 3385.56 ± 0.09 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0254
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No