Information card for entry 2300188

Structure parameters

• Formula: C26 H16 Fe N6 S2
• Calculated formula: C26 H16 Fe N6 S2
• SMILES: C(=N[Fe]12([n]3c4c5[n]1cccc5ccc4ccc3)(N=C=S)[n]1c3c4c(ccc3ccc1)ccc[n]24)=S
• 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: 12.762 ± 0.001 Å
• b: 10.024 ± 0.001 Å
• c: 17.09 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2186.3 ± 0.3 ų
• Cell temperature: 15 ± 2 K
• Ambient diffraction temperature: 15 ± 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: 0.0665
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes