Information card for entry 4074559

Structure parameters

• Formula: C77 H103 N4 Ni2
• Calculated formula: C77 H103 N4 Ni2
• SMILES: c1(c(cccc1C(C)C)C(C)C)[N]1=C(C)C=C(N([Ni]231[cH]1[cH]42[cH]2[cH]([cH]31)[Ni]142N(c2c(cccc2C(C)C)C(C)C)C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)C.c1ccccc1C.c1ccccc1C
• Title of publication: Mono- and Bimetallic (NacNac)Ni Cyclopentadienyl Complexes†
• Authors of publication: Bai, Guangcai; Wei, Pingrong; Das, Anjan; Stephan, Douglas W.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 25
• Pages of publication: 5870
• a: 26.558 ± 0.003 Å
• b: 13.5604 ± 0.0014 Å
• c: 20.873 ± 0.002 Å
• α: 90°
• β: 109.646 ± 0.002°
• γ: 90°
• Cell volume: 7079.6 ± 1.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.1757
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.2219
• Weighted residual factors for all reflections included in the refinement: 0.2955
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No