Information card for entry 4320016

Structure parameters

• Formula: C27 H51 N Ni O5
• Calculated formula: C27 H51 N Ni O5
• SMILES: [Ni]123([N](CC[O]3C)(C)C)(OC(=CC(=[O]1)C(C)(C)C)C(C)(C)C)OC(=CC(=[O]2)C(C)(C)C)C(C)(C)C
• Title of publication: Chelate Effect in the Gas Phase. The Complexes of Ni(2,2,6,6-tetramethyl-3,5-heptanedionate)2 with Bidentate Ligands
• Authors of publication: Franzpeter Emmenegger; Carl Wilhelm Schlaepfer; Helen Stoeckli-Evans; Michel Piccand; Henryk Piekarski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3884 - 3888
• a: 13.6258 ± 0.0011 Å
• b: 12.0792 ± 0.0013 Å
• c: 19.4396 ± 0.0016 Å
• α: 90°
• β: 103.96 ± 0.009°
• γ: 90°
• Cell volume: 3105 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.057
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No