Information card for entry 4338486

Structure parameters

• Formula: C20 H18 Fe N6 S2
• Calculated formula: C20 H18 Fe N6 S2
• SMILES: [Fe]123([n]4ccccc4C[N]3(Cc3[n]1cccc3)Cc1[n]2cccc1)(N=C=S)N=C=S
• Title of publication: Making spin-crossover crystals by successive polymorphic transformations.
• Authors of publication: Wei, Rong-Jia; Li, Bao; Tao, Jun; Huang, Rong-Bin; Zheng, Lan-Sun; Zheng, Zhiping
• Journal of publication: Inorganic chemistry
• Year of publication: 2011
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 1170 - 1172
• a: 9.4801 ± 0.0004 Å
• b: 15.4557 ± 0.0006 Å
• c: 15.8889 ± 0.0007 Å
• α: 73.912 ± 0.003°
• β: 86.823 ± 0.004°
• γ: 76.091 ± 0.004°
• Cell volume: 2171.15 ± 0.16 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4324491
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No