Information card for entry 4132750

Structure parameters

• Formula: C30 H48 F12 Fe N10 P2
• Calculated formula: C30 H48 F12 Fe N10 P2
• SMILES: [Fe]12345[n]6ccn(c6C=[N]1CCN(CC[N]3=Cc1[n]2ccn1CCCC)CC[N]5=Cc1[n]4ccn1CCCC)CCCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Very Long-Lived Photogenerated High-Spin Phase of a Multistable Spin-Crossover Molecular Material.
• Authors of publication: Delgado, Teresa; Tissot, Antoine; Guénée, Laure; Hauser, Andreas; Valverde-Muñoz, Francisco Javier; Seredyuk, Maksym; Real, José Antonio; Pillet, Sébastien; Bendeif, El-Eulmi; Besnard, Céline
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 40
• Pages of publication: 12870 - 12876
• a: 9.0037 ± 0.0006 Å
• b: 10.6349 ± 0.0008 Å
• c: 20.9238 ± 0.0016 Å
• α: 87.427 ± 0.003°
• β: 80.838 ± 0.004°
• γ: 83.926 ± 0.003°
• Cell volume: 1966.1 ± 0.2 ų
• Cell temperature: 25 ± 2 K
• Ambient diffraction temperature: 25 ± 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: 0.1129
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No