Information card for entry 4074123

Structure parameters

• Formula: C14 H14 Ni
• Calculated formula: C14 H14 Ni
• SMILES: [Ni]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)CC=CC[c]15[cH]6[cH]7[cH]8[cH]91
• Title of publication: ansa-Nickelocenes by the Ring-Closing Metathesis Route: Syntheses, X-ray Crystal Structures, and Physical Properties
• Authors of publication: Buchowicz, Włodzimierz; Jerzykiewicz, Lucjan B.; Krasińska, Anna; Losi, Serena; Pietrzykowski, Antoni; Zanello, Piero
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 5076
• a: 11.041 ± 0.004 Å
• b: 14.857 ± 0.005 Å
• c: 13.732 ± 0.005 Å
• α: 90°
• β: 110.5 ± 0.05°
• γ: 90°
• Cell volume: 2109.9 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No