Information card for entry 4129161

Structure parameters

• Chemical name: Dodecakis-[4,6-di(4-methylpyrazol-1-yl)-2-hydroxypyrimidinate]octa-iron(II) hexa-aqua-iron(III) hepta-tetrafluoroborate acetonitrile diethyl ether solvate
• Formula: C159 H176.5 B7 F28 Fe9 N74.5 O20.5
• Calculated formula: C159 H164.5 B7 F28 Fe9 N74.5 O20.5
• Title of publication: Supramolecular Iron Metallocubanes Exhibiting Site-Selective Thermal and Light-Induced Spin-Crossover.
• Authors of publication: Berdiell, Izar Capel; Hochdörffer, Tim; Desplanches, Cédric; Kulmaczewski, Rafal; Shahid, Namrah; Wolny, Juliusz A.; Warriner, Stuart L.; Cespedes, Oscar; Schünemann, Volker; Chastanet, Guillaume; Halcrow, Malcolm A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 47
• Pages of publication: 18759 - 18770
• a: 17.279 ± 0.0004 Å
• b: 24.2218 ± 0.0005 Å
• c: 25.7224 ± 0.0004 Å
• α: 90°
• β: 99.479 ± 0.002°
• γ: 90°
• Cell volume: 10618.6 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1862
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No