Information card for entry 4129168

Structure parameters

• Chemical name: Catena-[2-methyl-4,6-(pyrazol-1-yl)pyrimidine]-aqua-acetone-iron(II) ditetrafluoroborate monohydrate (compound 5.H2O)
• Formula: C14 H20 B2 F8 Fe N6 O3
• Calculated formula: C14 H20 B2 F8 Fe N6 O3
• 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: 11.1084 ± 0.0002 Å
• b: 9.5675 ± 0.0001 Å
• c: 21.0007 ± 0.0004 Å
• α: 90°
• β: 102.628 ± 0.002°
• γ: 90°
• Cell volume: 2177.96 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No