Information card for entry 4338330

Structure parameters

• Formula: C86 H52 B2 Co F40 N6 O6
• Calculated formula: C86 H52 B2 Co F40 N6 O6
• Title of publication: Solvate-Dependent Spin Crossover and Exchange in Cobalt(II) Oxazolidine Nitroxide Chelates.
• Authors of publication: Gass, Ian A.; Tewary, Subrata; Rajaraman, Gopalan; Asadi, Mousa; Lupton, David W.; Moubaraki, Boujemaa; Chastanet, Guillaume; Létard, Jean-Francois; Murray, Keith S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 5055 - 5066
• a: 12.8991 ± 0.0006 Å
• b: 13.7949 ± 0.0006 Å
• c: 14.2008 ± 0.0008 Å
• α: 87.847 ± 0.001°
• β: 77.654 ± 0.001°
• γ: 66.158 ± 0.002°
• Cell volume: 2254.4 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No