Information card for entry 4338328

Structure parameters

• Formula: C78 H32 B2 Co F40 N6 O4
• Calculated formula: C78 H32 B2 Co F40 N6 O4
• SMILES: Fc1c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)c(F)c(c(c1F)F)F.[Co]1234([n]5ccccc5C5(c6cccc[n]16)[N](=[O]3)C(CO5)(C)C)[n]1ccccc1C1(c3cccc[n]23)[N](=[O]4)C(CO1)(C)C.Fc1c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)c(F)c(F)c(F)c1F
• 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: 13.087 ± 0.002 Å
• b: 13.948 ± 0.003 Å
• c: 14.375 ± 0.003 Å
• α: 87.501 ± 0.007°
• β: 77.561 ± 0.008°
• γ: 65.573 ± 0.006°
• Cell volume: 2330 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1462
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No