Information card for entry 4326149

Structure parameters

• Formula: C42 H42 Fe2 N12 O S4
• Calculated formula: C42 H39 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: 9.5388 ± 0.0004 Å
• b: 15.6249 ± 0.0007 Å
• c: 15.9598 ± 0.0008 Å
• α: 74.567 ± 0.004°
• β: 88.397 ± 0.004°
• γ: 76.52 ± 0.004°
• Cell volume: 2228.28 ± 0.19 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 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: 0.1188
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 0.775
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No