Information card for entry 7031731

Structure parameters

• Formula: C28 H35 N2 Ni O2 P
• Calculated formula: C28 H35 N2 Ni O2 P
• SMILES: [Ni]1234([P](C5CCCCN6CCC[N]1=C56)(c1ccccc1)c1ccccc1)OC(=O)C[C]2(=[C]3(C4)C)C
• Title of publication: Nickelalactones with an allyl subunit - the effect of penta-coordination on structures and stability.
• Authors of publication: Freund, Robert R. A.; Görls, Helmar; Langer, Jens
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 37
• Pages of publication: 13988 - 14000
• a: 13.8132 ± 0.0005 Å
• b: 12.2553 ± 0.0004 Å
• c: 14.968 ± 0.0004 Å
• α: 90°
• β: 97.186 ± 0.002°
• γ: 90°
• Cell volume: 2513.95 ± 0.14 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0744
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No