Information card for entry 7031730

Structure parameters

• Formula: C16 H26 N2 Ni O2
• Calculated formula: C16 H26 N2 Ni O2
• SMILES: [Ni]123(OC(=O)C[C]1(=[C]2(C3)C)C)[N]1CCCN2CCCCCC=12
• 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: 28.09 ± 0.002 Å
• b: 13.7216 ± 0.0009 Å
• c: 10.9264 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4211.5 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 46
• Hermann-Mauguin space group symbol: I m a 2
• Hall space group symbol: I 2 -2a
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.209
• Weighted residual factors for all reflections included in the refinement: 0.2185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No