Information card for entry 1550638

Structure parameters

• Formula: C30 H48 As1.42 F12 Fe N10 P0.58
• Calculated formula: C30 H48 As1.42 F12 Fe N10 P0.58
• 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: 9.2858 ± 0.0005 Å
• b: 10.409 ± 0.0006 Å
• c: 22.2722 ± 0.0015 Å
• α: 83.796 ± 0.005°
• β: 78.275 ± 0.005°
• γ: 81.416 ± 0.005°
• Cell volume: 2077.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.083
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No