Information card for entry 4129159

Structure parameters

• Chemical name: [4,6-Di(pyrazol-1-yl)pyrimid-2-one]triaqua[acetonitrile] iron(II) di[tetrafluoroborate] (compound 4)
• Formula: C12 H17 B2 F8 Fe N7 O4
• Calculated formula: C12 H17 B2 F8 Fe N7 O4
• 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: 10.0049 ± 0.0009 Å
• b: 10.1934 ± 0.0011 Å
• c: 11.1633 ± 0.0011 Å
• α: 109.358 ± 0.009°
• β: 94.272 ± 0.007°
• γ: 91.322 ± 0.008°
• Cell volume: 1069.75 ± 0.19 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0585
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No