Information card for entry 4003514

Structure parameters

• Formula: C36 H22 Co F3 I5 N6
• Calculated formula: C36 H22 Co F3 I5 N6
• SMILES: c12cccc[n]2[Co]234([n]5c1cccc5c1cccc[n]21)[n]1c(cccc1)c1cccc(c2cccc[n]42)[n]31.c1(c(c(c(c(c1F)I)F)I)F)I.[I-].[I-]
• 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: 20.3703 ± 0.0003 Å
• b: 15.2991 ± 0.0002 Å
• c: 24.2579 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7559.91 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0349
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No