Information card for entry 4308945

Structure parameters

• Formula: C54 H76 Cl2 N4 Ni2
• Calculated formula: C54 H76 Cl2 N4 Ni2
• SMILES: c1(c(c(C(C)C)ccc1)N1CCN(C1=[Ni]12[Cl][Ni]2(=C2N(c3c(cccc3C(C)C)C(C)C)CCN2c2c(cccc2C(C)C)C(C)C)[Cl]1)c1c(cccc1C(C)C)C(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: 24.3822 ± 0.0009 Å
• b: 12.2535 ± 0.0003 Å
• c: 19.711 ± 0.0008 Å
• α: 90°
• β: 118.969 ± 0.0013°
• γ: 90°
• Cell volume: 5152.2 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No