Information card for entry 4074124

Structure parameters

• Formula: C32 H36 Ni2
• Calculated formula: C32 H36 Ni2
• SMILES: [cH]12[c]34[Ni]56789%101([cH]3[cH]5[cH]26)[c]1([cH]%10[cH]9[cH]8[cH]71)CC/C=C/CC[c]12[cH]3[cH]5[cH]6[cH]1[Ni]17892356[c]2([cH]9[cH]8[cH]7[cH]12)CC/C=C/CC4
• 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: 16.487 ± 0.005 Å
• b: 7.617 ± 0.004 Å
• c: 10.6 ± 0.004 Å
• α: 90°
• β: 108.05 ± 0.03°
• γ: 90°
• Cell volume: 1265.7 ± 0.9 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: 0.0507
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No