Information card for entry 4070396

Structure parameters

• Formula: C68 H95 Cl N5 Ni2
• Calculated formula: C68 H95 Cl N5 Ni2
• SMILES: [Ni]12([Ni](N1c1c(C)cc(cc1C)C)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[Cl]2)=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.C(CC)CC
• 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: 21.1018 ± 0.0016 Å
• b: 18.0068 ± 0.0014 Å
• c: 16.9668 ± 0.0013 Å
• α: 90°
• β: 101.798 ± 0.002°
• γ: 90°
• Cell volume: 6310.8 ± 0.8 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: 0.0484
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No