Information card for entry 4308944

Structure parameters

• Formula: C54 H72 Cl2 N4 Ni2
• Calculated formula: C54 H72 Cl2 N4 Ni2
• SMILES: [Ni]1([Cl][Ni]([Cl]1)=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C
• Title of publication: Oxygen-Induced Ligand Dehydrogenation of a Planar Bis-μ-Chloronickel(I) Dimer Featuring an NHC Ligand
• Authors of publication: Benjamin R. Dible; Matthew S. Sigman; Atta M. Arif
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3774 - 3776
• a: 18.2379 ± 0.0003 Å
• b: 15.2877 ± 0.0003 Å
• c: 18.8278 ± 0.0004 Å
• α: 90°
• β: 94.4164 ± 0.0007°
• γ: 90°
• Cell volume: 5233.9 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• 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: 0.0934
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No