Information card for entry 4101871

Structure parameters

• Formula: C41 H40 Fe2 N12 O S4
• Calculated formula: C41 H37 Fe2 N12 O S4
• SMILES: [Fe]123([n]4ccccc4C[N]3(Cc3[n]1cccc3)Cc1[n]2cccc1)(N=C=S)N=C=S.CO
• 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: 9.3957 ± 0.0004 Å
• b: 15.4425 ± 0.0007 Å
• c: 15.7179 ± 0.0006 Å
• α: 74.117 ± 0.004°
• β: 87.735 ± 0.003°
• γ: 75.846 ± 0.004°
• Cell volume: 2125.98 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No