Information card for entry 4071335

Structure parameters

• Formula: C32 H48 N4 Ni O2
• Calculated formula: C32 H48 N4 Ni O2
• SMILES: [Ni](=C1N(C=CN1C1CCCCC1)C1CCCCC1)(=C1N(C=CN1C1CCCCC1)C1CCCCC1)(C#[O])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: 11.1412 ± 0.0018 Å
• b: 18.133 ± 0.003 Å
• c: 16.174 ± 0.003 Å
• α: 90°
• β: 103.358 ± 0.002°
• γ: 90°
• Cell volume: 3179.1 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0486
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No