Information card for entry 4087322

Structure parameters

• Formula: C61 H86 N2 Ni O
• Calculated formula: C61 H86 N2 Ni O
• SMILES: C(#[O])[Ni](=C1C2(CC(C)(C)N1c1c(cccc1C(C)C)C(C)C)CCCCC2)=C1C2(CC(C)(C)N1c1c(cccc1C(C)C)C(C)C)CCCCC2.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Synthesis and Reactivity of Cyclic (Alkyl)(Amino)Carbene Stabilized Nickel Carbonyl Complexes
• Authors of publication: Paul, Ursula S. D.; Radius, Udo
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 7
• Pages of publication: 1398
• a: 21.2791 ± 0.0019 Å
• b: 10.7542 ± 0.001 Å
• c: 24.22 ± 0.003 Å
• α: 90°
• β: 112.737 ± 0.003°
• γ: 90°
• Cell volume: 5111.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No