Information card for entry 4302183

Structure parameters

• Formula: C60 H84 N10 Ni5 O16
• Calculated formula: C60 H84 N10 Ni5 O16
• SMILES: C(#N)C.c12ccccc1C=[N]1CCC[NH](C)[Ni]3451[O]=C(C)[O]3[Ni]136([O]24)([O]=C(C)O5)[Ni]254([O]=C(C)[O]34)([N](=Cc4c(cccc4)[O]15)CCC[NH]2C)[O]=C(C)O6.C1CC[NH]([Ni]234([O]=C(O2)C)[N]1=Cc1c(cccc1)[O]4[Ni]124([O]=C(C)O4)[N](=Cc4c(cccc4)[O]32)CCC[NH]1C)C.C(#N)C
• Title of publication: (Ni2), (Ni3), and (Ni2+ Ni3): A Unique Example of Isolated and Cocrystallized Ni2 and Ni3 Complexes
• Authors of publication: Pampa Mukherjee; Michael G. B. Drew; Carlos J. Gómez-García; Ashutosh Ghosh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4817 - 4827
• a: 10.2053 ± 0.0011 Å
• b: 12.495 ± 0.0012 Å
• c: 13.3825 ± 0.0013 Å
• α: 104.438 ± 0.009°
• β: 90.042 ± 0.008°
• γ: 96.835 ± 0.008°
• Cell volume: 1640 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No