Information card for entry 4326168

Structure parameters

• Formula: C42 H42 Fe2 N12 O S4
• Calculated formula: C42 H37 Fe2 N12 O S4
• SMILES: [Fe]123([n]4ccccc4C[N]3(Cc3[n]1cccc3)Cc1[n]2cccc1)(N=C=S)N=C=S.CCO
• 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: 9.4447 ± 0.0003 Å
• b: 15.4813 ± 0.0007 Å
• c: 15.8293 ± 0.0005 Å
• α: 74.86 ± 0.003°
• β: 88.659 ± 0.003°
• γ: 76.182 ± 0.003°
• Cell volume: 2167.63 ± 0.14 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: 0.1048
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No