Information card for entry 4348217

Structure parameters

• Formula: C106 H98 Cl2 N6 Ni8 O28
• Calculated formula: C106 H92 Cl2 N6 Ni8 O28
• SMILES: [N]12=C(c3ccccc3)C(c3ccccc3)=[O][Ni]3451[O]1(C)[Ni]6789[O]=C(C(c%10ccccc%10)=[N]8O[Ni]8%10%11%12[N](O[Ni]%13%14%15([O]6(C)[Ni]1([OH2])(OC(=O)c1ccc(cc1)Cl)([O]3%13C)[OH]C)[N](=C(C(c1ccccc1)=[O]%14)c1ccccc1)O[Ni]136([N](=C(c%13ccccc%13)C(c%13ccccc%13)=[O]1)O5)[O]%10(C)[Ni]1([OH2])(OC(=O)c5ccc(cc5)Cl)([O]3(C)[Ni]3([O]47[O]%12%156)(O2)([N](=C(C(c2ccccc2)=[O]3)c2ccccc2)O9)[O]%111C)[OH]C)=C(c1ccccc1)C(c1ccccc1)=[O]8)c1ccccc1
• 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: 13.372 ± 0.01 Å
• b: 14.701 ± 0.011 Å
• c: 15.11 ± 0.011 Å
• α: 94.446 ± 0.006°
• β: 108.768 ± 0.013°
• γ: 104.964 ± 0.01°
• Cell volume: 2675 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No