Information card for entry 4070395

Structure parameters

• Formula: C95 H95 B Cl F24 N5 Ni2
• Calculated formula: C95 H95 B Cl F24 N5 Ni2
• SMILES: [Ni]12([Ni]([Cl]1)(=C1N(c3c(cccc3C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)N2c1c(C)cc(cc1C)C)=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C.c1(cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F
• 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: 18.107 ± 0.003 Å
• b: 12.354 ± 0.002 Å
• c: 41.418 ± 0.007 Å
• α: 90°
• β: 100.122 ± 0.003°
• γ: 90°
• Cell volume: 9121 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1687
• 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