Information card for entry 4070398

Structure parameters

• Formula: C32 H45 Cl N3 Ni
• Calculated formula: C32 H45 Cl N3 Ni
• SMILES: [Ni](Cl)(C#[N]C(C)(C)C)=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C
• Title of publication: Group-Transfer Reactions of Ni(II)−Ni(II) Bridging Imido Complexes. Catalytic Formation of Carbodiimides and Isocyanates via Nitrene Transfer from Organoazides
• Authors of publication: Laskowski, Carl A.; Hillhouse, Gregory L.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 6114
• a: 16.729 ± 0.002 Å
• b: 8.903 ± 0.0012 Å
• c: 20.522 ± 0.003 Å
• α: 90°
• β: 93.369 ± 0.002°
• γ: 90°
• Cell volume: 3051.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No