Information card for entry 7109342

Structure parameters

• Formula: C23 H31 B2 Cu F8 N5 O4
• Calculated formula: C23 H31 B2 Cu F8 N5 O4
• SMILES: [Cu]1234([O]=[N](C(C)(C)C)c5[n]2c(ccc5)c2[n]3c(ccc2)c2[n]4c([N](=[O]1)C(C)(C)C)ccc2)([OH2])[OH2].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: A supramolecular switch between ground high- and low-spin states using 2,2':6',2''-terpyridine-6,6''-diyl bis(tert-butyl nitroxide)
• Authors of publication: Takuya Konno; Kazuya Koide; Takayuki Ishida
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5156
• a: 8.8827 ± 0.0005 Å
• b: 12.1922 ± 0.0005 Å
• c: 13.0916 ± 0.0006 Å
• α: 90°
• β: 93.129 ± 0.004°
• γ: 90°
• Cell volume: 1415.7 ± 0.12 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No