Information card for entry 4326152

Structure parameters

• Formula: C23 H26 Fe N6 O S2
• Calculated formula: C23 H26 Fe N6 O S2
• SMILES: [Fe]123([n]4ccccc4C[N]3(Cc3[n]1cccc3)Cc1[n]2cccc1)(N=C=S)N=C=S.CCCO
• 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: 12.134 ± 0.002 Å
• b: 11.987 ± 0.002 Å
• c: 16.925 ± 0.002 Å
• α: 90°
• β: 90.137 ± 0.017°
• γ: 90°
• Cell volume: 2461.7 ± 0.6 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.1977
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No