Information card for entry 4003507

Structure parameters

• Formula: C36 H22 Co F3 I5 N6
• Calculated formula: C36 H22 Co F3 I5 N6
• SMILES: Ic1c(F)c(I)c(F)c(I)c1F.[I-].[I-].[Co]1234([n]5c(c6[n]2c(c2[n]1cccc2)ccc6)cccc5)[n]1c(cccc1c1cccc[n]41)c1cccc[n]31
• Title of publication: Controlling Spin Switching with Anionic Supramolecular Frameworks
• Authors of publication: Pfrunder, Michael C.; Whittaker, Jacob J.; Parsons, Simon; Moubaraki, Boujemaa; Murray, Keith S.; Moggach, Stephen A.; Sharma, Neeraj; Micallef, Aaron S.; Clegg, Jack K.; McMurtrie, John C.
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• a: 19.717 ± 0.003 Å
• b: 14.242 ± 0.0014 Å
• c: 23.529 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6607.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1256
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No