Information card for entry 4129158

Structure parameters

• Chemical name: [4,6-Di(pyrazol-1-yl)pyrimid-2-one]diaqua-bis[acetonitrile] iron(II) diperchlorate (compound 3)
• Formula: C14 H18 Cl2 Fe N8 O11
• Calculated formula: C14 H18 Cl2 Fe N8 O11
• 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: 10.457 ± 0.0003 Å
• b: 15.2881 ± 0.0004 Å
• c: 15.3002 ± 0.0004 Å
• α: 86.767 ± 0.002°
• β: 77.965 ± 0.003°
• γ: 76.781 ± 0.002°
• Cell volume: 2328.76 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No