Information card for entry 4514999

Structure parameters

• Formula: C14 H6 Fe2 N2 O12
• Calculated formula: C14 H6 Fe2 N2 O12
• SMILES: c12C(=O)O[Fe]34([OH2])([n]2c(ccc1)C(=O)O3)[OH][Fe]12([n]3c(C(=O)O1)cccc3C(=O)O2)([OH2])[OH]4
• Title of publication: 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: 5
• Pages of publication: 8731 - 8738
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No