Information card for entry 4319529

Structure parameters

• Formula: C30 H32 I2 Ni O4 P2
• Calculated formula: C30 H32 I2 Ni O4 P2
• SMILES: [Ni]1(I)(I)[P](CC[P]1(c1c(cccc1)OC)c1c(cccc1)OC)(c1c(cccc1)OC)c1c(cccc1)OC
• Title of publication: Autoionization of Homogeneous Nickel(II) Diphosphane Hydrogenation Catalysts. An NMR Study and Crystal Structures of [Ni(o-MeO-dppe)I2] and [Ni(o-MeO-dppe)2](PF6)2
• Authors of publication: Ingrid M. Angulo; Elisabeth Bouwman; Martin Lutz; Wilhelmus P. Mul; Anthony L. Spek
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2073 - 2082
• a: 12.1309 ± 0.0001 Å
• b: 16.5759 ± 0.0003 Å
• c: 17.6474 ± 0.0002 Å
• α: 90°
• β: 119.325 ± 0.001°
• γ: 90°
• Cell volume: 3093.82 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No