Information card for entry 4129162

Structure parameters

• Chemical name: Dodecakis-[4,6-di(pyrazol-1-yl)-2-hydroxypyrimidinate]octa-iron(II) hexa-aqua-iron(III) hepta-tetrafluoroborate hexa-acetonitrile solvate
• Formula: C132 H114 B7 F28 Fe9 N78 O18
• Calculated formula: C132 H102 B7 F28 Fe9 N78 O18
• 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: 28.3179 ± 0.0003 Å
• b: 21.082 ± 0.0002 Å
• c: 29.2509 ± 0.0003 Å
• α: 90°
• β: 92.81 ± 0.001°
• γ: 90°
• Cell volume: 17441.7 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.243
• Weighted residual factors for all reflections included in the refinement: 0.2554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No