Information card for entry 1550637

Structure parameters

• Formula: C30 H48 As1.44 F12 Fe N10 P0.56
• Calculated formula: C30 H48 As1.445 F12 Fe N10 P0.555
• SMILES: [As](F)(F)(F)([F-])(F)F.[As](F)(F)(F)(F)([F-])F.[As](F)(F)(F)([F-])(F)F.[P](F)(F)(F)(F)([F-])F.[Fe]12345[n]6ccn(c6C=[N]1CCN(CC[N]3=Cc1[n]2ccn1CCCC)CC[N]5=Cc1[n]4ccn1CCCC)CCCC.[Fe]12345[n]6ccn(c6C=[N]1CCN(CC[N]3=Cc1[n]2ccn1CCCC)CC[N]5=Cc1[n]4ccn1CCCC)CCCC
• Title of publication: Discrimination between two memory channels by molecular alloying in a doubly bistable spin crossover material
• Authors of publication: Valverde-Muñoz, Francisco Javier; Seredyuk, Maksym; Meneses-Sánchez, Manuel; Muñoz, M. Carmen; Bartual-Murgui, Carlos; Real Cabezos, José Antonio A
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.411 ± 0.003 Å
• b: 10.309 ± 0.003 Å
• c: 22.379 ± 0.005 Å
• α: 91.52 ± 0.011°
• β: 100.995 ± 0.012°
• γ: 98.955 ± 0.016°
• Cell volume: 2101.8 ± 1 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 229.99 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: 0.0851
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No