Information card for entry 4003511

Structure parameters

• Formula: C55 H26 Co F12 I14 N6 O
• Calculated formula: C55 H26 Co F12 I14 N6 O
• SMILES: c1cccc2c3cccc4c5cccc[n]5[Co]56([n]12)([n]34)[n]1ccccc1c1cccc(c2cccc[n]62)[n]51.c1(c(c(c(c(c1F)I)F)I)F)I.c1(c(c(c(c(c1F)I)F)I)F)I.c1(c(c(c(c(c1F)I)F)I)F)I.c1(c(c(c(c(c1F)I)F)I)F)I.CO.[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: 9.1962 ± 0.0002 Å
• b: 14.1731 ± 0.0003 Å
• c: 27.5921 ± 0.0005 Å
• α: 89.8991 ± 0.0017°
• β: 83.9449 ± 0.0017°
• γ: 77.606 ± 0.002°
• Cell volume: 3492.1 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No