Information card for entry 4314615

Structure parameters

• Formula: C21 H20 Fe N6 S2
• Calculated formula: C21 H20 Fe N6 S2
• SMILES: [Fe]123([n]4ccccc4C[N]3(Cc3[n]1cccc3)CCc1[n]2cccc1)(N=C=S)N=C=S
• Title of publication: Pressure Effects on a Spin-Crossover Monomeric Compound [Fe(pmea)(SCN)2] (pmea = bis[(2-pyridyl)methyl]-2-(2-pyridyl)ethylamine)
• Authors of publication: Bao Li; Rong-Jia Wei; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 745 - 751
• a: 10.4506 ± 0.0003 Å
• b: 13.3129 ± 0.0003 Å
• c: 14.9914 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2085.72 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P c 21 n
• Hall space group symbol: P -2n -2ac
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No