Information card for entry 4101870

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: Solvent-Induced Transformation of Single Crystals of a Spin-Crossover (SCO) Compound to Single Crystals with Two Distinct SCO Centers
• Authors of publication: Bao Li; Rong-Jia Wei; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng; Zhiping Zheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 1558 - 1566
• a: 12.1789 ± 0.0003 Å
• b: 11.878 ± 0.0003 Å
• c: 17.7127 ± 0.0004 Å
• α: 90°
• β: 93.391 ± 0.002°
• γ: 90°
• Cell volume: 2557.85 ± 0.11 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No