Information card for entry 1569235

Structure parameters

• Formula: C69 H100 Fe2 K2 N6 O Te
• Calculated formula: C69 H100 Fe2 K2 N6 O Te
• SMILES: [Te]([Fe]12n3c(cc(c3c3[n]1c(ccc3)c1n2c(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)[Fe]12n3c(cc(c3c3[n]1c(ccc3)c1n2c(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.[K+].[K+].O(CC)CC.Cc1ccccc1
• 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: 10.5924 ± 0.0002 Å
• b: 20.9429 ± 0.0003 Å
• c: 15.9207 ± 0.0003 Å
• α: 90°
• β: 104.292 ± 0.002°
• γ: 90°
• Cell volume: 3422.47 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No