Information card for entry 1569232

Structure parameters

• Formula: C52 H68 Fe N3 O P
• Calculated formula: C52 H68 Fe N3 O P
• SMILES: [Fe]12([O]=P(c3ccccc3)(c3ccccc3)c3ccccc3)[n]3c(cccc3c3n2c(cc3C(C)(C)C)C(C)(C)C)c2n1c(cc2C(C)(C)C)C(C)(C)C.CCCCC
• 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: 15.9812 ± 0.0002 Å
• b: 16.2986 ± 0.0001 Å
• c: 18.9525 ± 0.0002 Å
• α: 90°
• β: 111.355 ± 0.001°
• γ: 90°
• Cell volume: 4597.64 ± 0.09 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: 0.0392
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No