Information card for entry 7104856

Structure parameters

• Common name: (2,6-bis-(diphenylphosphinomethyl)-phenyl) (3,6-di-tert-butyl- o-benzosemiquinono)nikel
• Formula: C46 H47 Ni O2 P2
• Calculated formula: C46 H47 Ni O2 P2
• SMILES: [Ni]123([P](Cc4c3c(ccc4)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)Oc1c(O2)c(ccc1C(C)(C)C)C(C)(C)C
• Title of publication: An EPR study of the intramolecular dynamics in o-semiquinonic nickel complexes with a diphosphorous pincer ligand
• Authors of publication: Kozhanov, Konstantin A.; Bubnov, Michael P.; Cherkasov, Vladimir K.; Fukin, Georgy K.; Abakumov, Gleb A.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 20
• Pages of publication: 2610 - 2611
• a: 21.1434 ± 0.0016 Å
• b: 9.4577 ± 0.0007 Å
• c: 22.2619 ± 0.0016 Å
• α: 90°
• β: 117.468 ± 0.001°
• γ: 90°
• Cell volume: 3949.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No