Information card for entry 7117650

Structure parameters

• Formula: C51 H47 K2 N18 Ni2 O12
• Calculated formula: C51 H38 K2 N18 Ni2 O12
• SMILES: [Ni]12345[n]6ccncc6C(=O)N1c1cccc(c1)N1[Ni]67([n]8c(C1=O)cncc8)([n]1c(C(=O)N6c6cccc(c6)N3C(=O)c3cncc[n]23)cncc1)[n]1c(C(=O)N7c2c[c]cc(c2)N5C(=O)c2cncc[n]42)cncc1.[K+].[K+].CO.CO.CO.O.O.O
• Title of publication: Multielectron oxidation in a ferromagnetically coupled dinickel(II) triple mesocate
• Authors of publication: Jesus Ferrando-Soria; Oscar Fabelo; Maria Castellano; Joan Cano; Stephen Fordham; Hong-Cai Zhou
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13381
• a: 12.536 ± 0.003 Å
• b: 28.635 ± 0.006 Å
• c: 15.794 ± 0.003 Å
• α: 90°
• β: 91.53 ± 0.03°
• γ: 90°
• Cell volume: 5668 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.217
• Weighted residual factors for all reflections included in the refinement: 0.2414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No