Information card for entry 4338480

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: 21.3951 ± 0.0004 Å
• b: 11.6734 ± 0.0002 Å
• c: 16.9849 ± 0.0003 Å
• α: 90°
• β: 101.091 ± 0.002°
• γ: 90°
• Cell volume: 4162.81 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4324485
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No