Information card for entry 4003501

Structure parameters

• Formula: C30 H22 Co I2 N6
• Calculated formula: C30 H22 Co I2 N6
• SMILES: [I-].[I-].[Co]1234([n]5ccccc5c5[n]1c(c1[n]2cccc1)ccc5)[n]1ccccc1c1[n]4c(c2[n]3cccc2)ccc1
• 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: 8.7489 ± 0.0002 Å
• b: 8.7489 ± 0.0002 Å
• c: 18.9924 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1453.74 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No