Information card for entry 4348599

Structure parameters

• Formula: C45 H39 Fe4 N3 O18
• Calculated formula: C45 H39 Fe4 N3 O18
• SMILES: c12ccccc2O[Fe]234([N]5=C1O[Fe]167([N]8=C(c9ccccc9O6)O[Fe]69%10([N](=C(c%11ccccc%11O9)O2)[O]3[Fe]([O]86)([O]51)([O]=C(c1ccccc1)O4)(OC(c1ccccc1)=[O]%10)[O]=C(c1ccccc1)O7)[OH]C)[OH]C)[OH]C
• Title of publication: Synthesis and Magnetic Characterization of Fe(III)-Based 9-Metallacrown-3 Complexes Which Exhibit Magnetorefrigerant Properties.
• Authors of publication: Chow, Chun Y.; Guillot, Régis; Rivière, Eric; Kampf, Jeff W.; Mallah, Talal; Pecoraro, Vincent L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 20
• Pages of publication: 10238 - 10247
• a: 18.44496 ± 0.0002 Å
• b: 18.44496 ± 0.0002 Å
• c: 31.7624 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9358.35 ± 0.17 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No