Information card for entry 7031737

Structure parameters

• Formula: C38 H68 Ni O P2
• Calculated formula: C38 H68 Ni O P2
• SMILES: [Ni]1234([P](CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.O1CCCC1
• 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: 11.7198 ± 0.0002 Å
• b: 20.412 ± 0.0003 Å
• c: 15.387 ± 0.0002 Å
• α: 90°
• β: 100.37 ± 0.001°
• γ: 90°
• Cell volume: 3620.82 ± 0.09 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No