Information card for entry 7001200

Structure parameters

• Formula: C124 H120 N8 Ni6 O22
• Calculated formula: C124 H120 N8 Ni6 O22
• SMILES: C1(C(=[N](O)[Ni]234([O]=1)[O]1[C@@H](c5ccccc5)C(c5ccccc5)=[N]5[Ni]61[N]1=C([C@H](c7ccccc7)[O]6[Ni]6(O5)([O]5[N]7=C([C@@H](c8ccccc8)[O]8[Ni]97[N](=C([C@@H](c7ccccc7)[O]9[Ni]795([N](=C(C(c5ccccc5)=[O]7)c5ccccc5)O)[N](=C(C(c5ccccc5)=[O]9)c5ccccc5)O6)c5ccccc5)O[Ni]8([O]31)(O[N]2=C(C(c1ccccc1)=[O]4)c1ccccc1)(OC)[OH]C)c1ccccc1)(OC)[OH]C)c1ccccc1)c1ccccc1)c1ccccc1.C(C)OCC.C(C)OCC
• Title of publication: Molecular and supramolecular Ni(II) wheels from α-benzoin oxime
• Authors of publication: Karotsis, Georgios; Stoumpos, Constantinos; Collins, Anna; White, Fraser; Parsons, Simon; Slawin, Alexandra M. Z.; Papaefstathiou, Giannis S.; Brechin, Euan K.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 18
• Pages of publication: 3388 - 3390
• a: 11.6358 ± 0.0004 Å
• b: 16.1748 ± 0.0005 Å
• c: 17.3392 ± 0.0006 Å
• α: 112.085 ± 0.002°
• β: 105.28 ± 0.002°
• γ: 101.909 ± 0.002°
• Cell volume: 2741.43 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1162
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections: 0.1722
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9522
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No