Information card for entry 2300186

Structure parameters

• Formula: C26 H16 Fe N6 S2
• Calculated formula: C26 H16 Fe N6 S2
• SMILES: c12[n]3cccc2ccc2c1[n]([Fe]13(N=C=S)([n]3c4c5c(ccc4ccc3)ccc[n]15)N=C=S)ccc2
• Title of publication: On the precision and accuracy of structural analysis of light-induced metastable states
• Authors of publication: Legrand, Vincent; Pillet, Sébastien; Weber, Hans-Peter; Souhassou, Mohamed; Létard, Jean-François; Guionneau, Philippe; Lecomte, Claude
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2007
• Journal volume: 40
• Journal issue: 6
• Pages of publication: 1076 - 1088
• a: 13.1928 ± 0.0004 Å
• b: 9.9503 ± 0.0003 Å
• c: 17.1498 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2251.29 ± 0.14 ų
• Cell temperature: 32 ± 2 K
• Ambient diffraction temperature: 32 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes