Information card for entry 4338331

Structure parameters

• Formula: C79 H34 B2 Cl2 Co F40 N6 O4
• Calculated formula: C79 H34 B2 Cl2 Co F40 N6 O4
• SMILES: [Co]1234([O]=[N]5C(OCC5(C)C)(c5[n]1cccc5)c1[n]2cccc1)[O]=[N]1C(OCC1(C)C)(c1[n]3cccc1)c1[n]4cccc1.ClCCl.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(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: 13.1755 ± 0.0009 Å
• b: 14.1877 ± 0.0011 Å
• c: 23.3401 ± 0.0017 Å
• α: 90.191 ± 0.002°
• β: 96.024 ± 0.003°
• γ: 113.51 ± 0.002°
• Cell volume: 3973.8 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1652
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No