Information card for entry 4324488

Structure parameters

• Formula: C20 H18 Fe N6 S2
• Calculated formula: C20 H18 Fe N6 S2
• SMILES: [Fe]123([n]4ccccc4C[N]3(Cc3[n]2cccc3)Cc2[n]1cccc2)(N=C=S)N=C=S
• Title of publication: Making Spin-Crossover Crystals by Successive Polymorphic Transformations
• Authors of publication: Rong-Jia Wei; Bao Li; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng; Zhiping Zheng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 1170 - 1172
• a: 13.5895 ± 0.0004 Å
• b: 20.7423 ± 0.0006 Å
• c: 15.1449 ± 0.0004 Å
• α: 90°
• β: 97.006 ± 0.003°
• γ: 90°
• Cell volume: 4237.1 ± 0.2 ų
• Cell temperature: 192 ± 2 K
• Ambient diffraction temperature: 192 ± 2 K
• Number of distinct elements: 5
• 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: 0.0741
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No