Information card for entry 7716579

Structure parameters

• Formula: C83 H92 Fe2 N12 O7
• Calculated formula: C83 H92 Fe2 N12 O7
• Title of publication: Investigation of the spin crossover behaviour of a sublimable Fe(II)-qsal complex: from the bulk to a submonolayer on graphene/SiO₂.
• Authors of publication: Trapali, Adelais; Muppal, Mukil; Pandey, Satakshi; Boillot, Marie-Laure; Repain, Vincent; Dappe, Yannick J.; Dayen, Jean-François; Rivière, Eric; Guillot, Régis; Arrio, Marie-Anne; Otero, Edwige; Bellec, Amandine; Mallah, Talal
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 30
• Pages of publication: 12519 - 12526
• a: 11.233 ± 0.0014 Å
• b: 12.8503 ± 0.0018 Å
• c: 25.106 ± 0.003 Å
• α: 90°
• β: 91.565 ± 0.005°
• γ: 90°
• Cell volume: 3622.6 ± 0.8 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 5
• 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: 0.2623
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.235
• Weighted residual factors for all reflections included in the refinement: 0.3161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No