Information card for entry 4103176

Structure parameters

• Formula: C66 H96 K2 N4 Ni2 O2
• Calculated formula: C66 H96 K2 N4 Ni2 O2
• SMILES: [Ni]1(N(c2c(cccc2C(C)C)C(C)C)C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)C#[O].[K+].C(CCC)CC
• Title of publication: A Reduced β-Diketiminato-Ligated Ni3H4 Unit Catalyzing H/D Exchange
• Authors of publication: Stefan Pfirrmann; Christian Limberg; Christian Herwig; Christina Knispel; Beatrice Braun; Eckhard Bill; Reinhard Stösser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13684 - 13691
• a: 14.1224 ± 0.0014 Å
• b: 21.321 ± 0.002 Å
• c: 25.094 ± 0.002 Å
• α: 90°
• β: 123.442 ± 0.004°
• γ: 90°
• Cell volume: 6305 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No