Information card for entry 4517133

Structure parameters

• Formula: C14 H12 Fe2 N2 O12
• Calculated formula: C14 H10 Fe2 N2 O12
• SMILES: c12cccc3C(=O)O[Fe]4(OC1=O)([OH2])([n]23)[OH][Fe]12([n]3c(cccc3C(=O)O2)C(=O)O1)([OH]4)[OH2]
• Title of publication: Correction to “Temperature-Induced Single-Crystal-to-Single-Crystal Transformations with Consequential Changes in the Magnetic Properties of Fe(III) Complexes”
• Authors of publication: Adhikary, Amit; Akhtar, Sohel; Pariyar, Anand; Batsanov, Andrei S.; Mondal, Raju
• Journal of publication: ACS Omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 23
• Pages of publication: 20423
• a: 7.2508 ± 0.0019 Å
• b: 8.01 ± 0.003 Å
• c: 8.795 ± 0.002 Å
• α: 82.177 ± 0.011°
• β: 70.183 ± 0.007°
• γ: 64.893 ± 0.007°
• Cell volume: 435.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1589
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2371
• Weighted residual factors for all reflections included in the refinement: 0.2811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No