Information card for entry 4348215

Structure parameters

• Formula: C98 H108 N6 Ni8 O32
• Calculated formula: C98 H108 N6 Ni8 O32
• SMILES: C1(c2ccccc2)C(c2ccccc2)=[O][Ni]2345[N]=1O[Ni]1678[N](O[Ni]9%10%11%12[O]3(C)[Ni]3([OH]C)(OC(=O)C)([O]2(C)[Ni]2%13%14([O]93C)[N](O[Ni]39%15([N](=C(c%16ccccc%16)C(c%16ccccc%16)=[O]3)O4)[O]3(C)[Ni]4([N](=C(c%16ccccc%16)C(c%16ccccc%16)=[O]4)O2)(O[N]%10=C(c2ccccc2)C(c2ccccc2)=[O]%11)([O]6(C)[Ni]3([OH]C)(OC(=O)C)([O]79C)[OH]C)[O]8%12[O]5%14%15)=C(c2ccccc2)C(c2ccccc2)=[O]%13)[OH]C)=C(c2ccccc2)C(c2ccccc2)=[O]1.O.O.O.O
• Title of publication: A family of [Ni8] cages templated by μ6-peroxide from dioxygen activation
• Authors of publication: Perivolaris, Alexandros; Stoumpos, Constantinos C.; Karpinska, Jolanta; Ryder, Alan G.; Frost, Jamie M.; Mason, Kevin; Prescimone, Alessandro; Slawin, Alexandra M. Z.; Kessler, Vadim G.; Mathieson, Jennifer S.; Cronin, Leroy; Brechin, Euan K.; Papaefstathiou, Giannis S.
• Journal of publication: Inorg. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 487
• a: 13.291 ± 0.002 Å
• b: 13.838 ± 0.002 Å
• c: 16.545 ± 0.004 Å
• α: 108.734 ± 0.003°
• β: 105.788 ± 0.003°
• γ: 101.737 ± 0.002°
• Cell volume: 2628.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0933
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No