Information card for entry 4071336

Structure parameters

• Formula: C44 H48 N4 Ni O2
• Calculated formula: C44 H48 N4 Ni O2
• SMILES: c1(c(cc(cc1C)C)C)N1C(N(C=C1)c1c(cc(cc1C)C)C)=[Ni](C#[O])(=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(cc(cc1C)C)C)C#[O]
• Title of publication: Synthetic, Structural, and Thermochemical Studies of N-Heterocyclic Carbene (NHC) and Tertiary Phosphine Ligands in the [(L)2Ni(CO)2] (L = PR3, NHC) System
• Authors of publication: Scott, Natalie M.; Clavier, Hervé; Mahjoor, Parisa; Stevens, Edwin D.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 13
• Pages of publication: 3181
• a: 10.7392 ± 0.0006 Å
• b: 18.4417 ± 0.001 Å
• c: 20.2836 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4017.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No