Information card for entry 4072794

Structure parameters

• Common name: JAA25-3
• Formula: C28 H48 N2 Ni P2
• Calculated formula: C28 H48 N2 Ni P2
• SMILES: [Ni]1([P](C2CCCCC2)(C2CCCCC2)CC[P]1(C1CCCCC1)C1CCCCC1)(C#N)C#N
• Title of publication: Nickel Complexes Involved in the Isomerization of 2-Methyl-3-butenenitrile
• Authors of publication: Acosta-Ramírez, Alberto; Flores-Gaspar, Areli; Muñoz-Hernández, Miguel; Arévalo, Alma; Jones, William D.; García, Juventino J.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 1712
• a: 7.4217 ± 0.0018 Å
• b: 9.326 ± 0.002 Å
• c: 10.718 ± 0.003 Å
• α: 93.263 ± 0.004°
• β: 108.721 ± 0.004°
• γ: 101.016 ± 0.004°
• Cell volume: 684 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No