Information card for entry 1569236

Structure parameters

• Formula: C54 H64 Fe N3 P S
• Calculated formula: C54 H64 Fe N3 P S
• Title of publication: Isostructural bridging diferrous chalcogenide cores [Fe^II(μ-E)Fe^II] (E = O, S, Se, Te) with decreasing antiferromagnetic coupling down the chalcogenide series.
• Authors of publication: Zars, Ethan; Gravogl, Lisa; Gau, Michael R.; Carroll, Patrick J.; Meyer, Karsten; Mindiola, Daniel J.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6770 - 6779
• a: 9.8215 ± 0.0001 Å
• b: 24.9832 ± 0.0003 Å
• c: 19.1363 ± 0.0003 Å
• α: 90°
• β: 101.22 ± 0.001°
• γ: 90°
• Cell volume: 4605.78 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No