Information card for entry 4326162

Structure parameters

• Formula: C41 H40 Fe2 N12 O S4
• Calculated formula: C41 H37 Fe2 N12 O S4
• SMILES: [Fe]123([n]4ccccc4C[N]3(Cc3[n]1cccc3)Cc1[n]2cccc1)(N=C=S)N=C=S.CO
• Title of publication: Reversible and Irreversible Vapor-Induced Guest Molecule Exchange in Spin-Crossover Compounds
• Authors of publication: Rong-Jia Wei; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8553 - 8564
• a: 9.4151 ± 0.0008 Å
• b: 15.4767 ± 0.0012 Å
• c: 15.7692 ± 0.0012 Å
• α: 74.19 ± 0.0017°
• β: 87.815 ± 0.002°
• γ: 75.824 ± 0.002°
• Cell volume: 2142.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.146
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.2429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No