Information card for entry 4326147

Structure parameters

• Formula: C22 H21 Fe N7 S2
• Calculated formula: C22 H21 Fe N7 S2
• SMILES: [Fe]123([n]4ccccc4C[N]3(Cc3[n]1cccc3)Cc1[n]2cccc1)(N=C=S)N=C=S.N#CC
• 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: 11.6555 ± 0.0017 Å
• b: 13.0431 ± 0.0019 Å
• c: 15.381 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2338.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No