Information card for entry 4103175

Structure parameters

• Formula: C62 H96 K N4 Ni3 O
• Calculated formula: C62 H96 K N4 Ni3 O
• SMILES: CC1=[N](c2c(cccc2C(C)C)C(C)C)[Ni]23(N(C(=C1)C)c1c(cccc1C(C)C)C(C)C)[Ni]14([Ni]5(N(C(=CC(=[N]5c5c(cccc5C(C)C)C(C)C)C)C)c5c(cccc5C(C)C)C(C)C)([H]1)[H]4)([H]2)[H]3.CCOCC.[K+]
• 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: 14.0286 ± 0.0008 Å
• b: 21.2222 ± 0.0011 Å
• c: 20.5735 ± 0.0012 Å
• α: 90°
• β: 93.221 ± 0.005°
• γ: 90°
• Cell volume: 6115.4 ± 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: 0.0364
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No