Information card for entry 1572373

Structure parameters

• Formula: C15 H21 Fe O6
• Calculated formula: C15 H21 Fe O6
• SMILES: [Fe]123(OC(=CC(=[O]1)C)C)([O]=C(C=C(O2)C)C)[O]=C(C=C(O3)C)C
• Title of publication: On the structure refinement of metal complexes against 3D electron diffraction data using multipolar scattering factors.
• Authors of publication: Pacoste, Laura; Ignat'ev, Vladislav Mikhailovich; Dominiak, Paulina Maria; Zou, Xiaodong
• Journal of publication: IUCrJ
• Year of publication: 2024
• Journal volume: 11
• Journal issue: 5
• a: 15.1898 ± 0.0003 Å
• b: 13.3897 ± 0.0002 Å
• c: 16.3685 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3329.14 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1402
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No