Information card for entry 4003510

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: 15.174 ± 0.0009 Å
• b: 20.313 ± 0.0012 Å
• c: 24.0911 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7425.6 ± 0.8 ų
• Cell temperature: 30 ± 2 K
• Ambient diffraction temperature: 30 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0183
• Residual factor for significantly intense reflections: 0.0167
• Weighted residual factors for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections included in the refinement: 0.0346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No