Information card for entry 7109484

Structure parameters

• Formula: C23 H29 N3 Ni O2.5
• Calculated formula: C23 H29 N3 Ni O2.5
• SMILES: C12N(C=CN1CCC(C#N)[Ni]1=2OC(=CC(=[O]1)C)C)c1c(C)cc(cc1C)C.C1CCCO1
• Title of publication: Facile displacement of eta^5^-cyclopentadienyl ligands from half-sandwich alkyl, NHC-nickel complexes: an original route to robust cis-C,C-nickel square planar complexes
• Authors of publication: Mickael Henrion; Anna Magdalena Oertel; Vincent Ritleng; Michael J. Chetcuti
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6424
• a: 18.4575 ± 0.0004 Å
• b: 18.4575 ± 0.0004 Å
• c: 13.1542 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4481.36 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No