Information card for entry 4064863

Structure parameters

• Formula: C42 H67 Ni2 O2
• Calculated formula: C42 H67 Ni2 O2
• SMILES: [Ni]12345([O]([Ni]6789(O1)[c]1([c]6([c]7([c]8([cH]91)C(C)C)C(C)C)C(C)C)C(C)C)c1c(cccc1C)C)[c]1([c]2([c]3([c]4([cH]51)C(C)C)C(C)C)C(C)C)C(C)C
• Title of publication: Cyclopentadiene Alkylation and Nickel Complexes with Tri-, Tetra-, or Pentaisopropylcyclopentadienide or an Even Bulkier Lithium Alkylcyclopentadienide
• Authors of publication: Weismann, Daniel; Saurenz, Dirk; Boese, Roland; Bläser, Dieter; Wolmershäuser, Gotthelf; Sun, Yu; Sitzmann, Helmut
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 23
• Pages of publication: 6351
• a: 10.01 ± 0.0009 Å
• b: 12.6008 ± 0.0011 Å
• c: 17.1516 ± 0.0015 Å
• α: 74.631 ± 0.01°
• β: 87.691 ± 0.01°
• γ: 76.631 ± 0.01°
• Cell volume: 2029 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No