Information card for entry 4319771

Structure parameters

• Formula: C108 H140 N14 Ni3 O2
• Calculated formula: C108 H124 N14 Ni3 O2
• SMILES: c1ccccc1N1c2cccc3[n]2[Ni]2456[n]7c8N(c9ccccc9)[Ni]914N(c1ccccc1)c1[n]2c(N(c2ccccc2)[Ni]6(N3c2ccccc2)(N(c2ccccc2)c2cccc([n]52)N9c2ccccc2)N(c2ccccc2)c7ccc8)ccc1.O1CCCC1.[N+](CCCC)(CCCC)(CCCC)CCCC.O1CCCC1.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Di- and Trinuclear Complexes with the Mono- and Dianion of 2,6-Bis(phenylamino)pyridine: High-Field Displacement of Chemical Shifts Due to the Magnetic Anisotropy of Quadruple Bonds
• Authors of publication: F. Albert Cotton; Lee M. Daniels; Peng Lei; Carlos A. Murillo; Xiaoping Wang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2778 - 2784
• a: 31.729 ± 0.002 Å
• b: 13.7505 ± 0.0008 Å
• c: 27.167 ± 0.002 Å
• α: 90°
• β: 125.104 ± 0.001°
• γ: 90°
• Cell volume: 9696.8 ± 1.1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 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: 0.1741
• Residual factor for significantly intense reflections: 0.112
• Weighted residual factors for all reflections: 0.2788
• Weighted residual factors for significantly intense reflections: 0.2393
• Goodness-of-fit parameter for all reflections: 1.334
• Goodness-of-fit parameter for significantly intense reflections: 1.479
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No