Information card for entry 4515000

Structure parameters

• Formula: C14 H14 Fe2 N2 O13
• Calculated formula: C14 H14 Fe2 N2 O13
• SMILES: [n]12c3C(=O)O[Fe]42(OC(=O)c1ccc3)([OH][Fe]12([n]3c(C(=O)O1)cccc3C(=O)O2)([OH]4)[OH2])[OH2].O
• 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: 11.4431 ± 0.0004 Å
• b: 21.738 ± 0.0006 Å
• c: 7.4572 ± 0.0003 Å
• α: 90°
• β: 89.899 ± 0.003°
• γ: 90°
• Cell volume: 1854.98 ± 0.11 ų
• Cell temperature: 270 ± 2 K
• Ambient diffraction temperature: 270 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No