Information card for entry 7129278

Structure parameters

• Formula: C112 H159 Br12 Fe30 N16 O47
• Calculated formula: C105 H135 Br12 Fe30 N15 O47
• SMILES: Br[Fe]1O[Fe]2(O[Fe](O[Fe](O2)(O1)[n]1ccc(c(c1)C)C)[n]1cc(c(cc1)C)C)(O[Fe]12O[Fe]345O[Fe]6(O[Fe](Br)(O[Fe](O[Fe]7(Br)O[Fe](O[Fe](Br)(O7)O[Fe]7(O[Fe]8(O[Fe]9(Br)O[Fe]%10(O6)O[Fe](O[Fe]6(O3)O[Fe]3(O2)O[Fe](O1)(O[Fe](O8)(O9)(O[Fe](Br)(O[Fe][n]1cc(c(cc1)C)C)O[Fe]1(Br)O[Fe]28(O[Fe](Br)O[Fe](O[Fe](Br)O[Fe](O5)(O6)(O1)[n]1ccc(c(c1)C)C)(O[Fe](O3)(O8)[n]1cc(c(cc1)C)C)(O2)[n]1cc(c(cc1)C)C)[n]1ccc(c(c1)C)C)(O7)[n]1ccc(c(c1)C)C)O%10)[n]1ccc(c(c1)C)C)[n]1ccc(c(c1)C)C)[n]1cc(c(cc1)C)C)[n]1ccc(c(c1)C)C)[n]1ccc(c(c1)C)C)O4)[n]1cc(c(cc1)C)C)[n]1cc(c(cc1)C)C.[Br-].[Br-].[Br-]
• Title of publication: An [FeIII30] molecular metal oxide
• Authors of publication: Dearle, Alice E.; Cutler, Daniel J.; Coletta, Marco; Lee, Edward; Dey, Sourav; Sanz, Sergio; Fraser, Hector W. L.; Nichol, Gary S.; Rajaraman, Gopalan; Schnack, Jürgen; Cronin, Leroy; Brechin, Euan K.
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 30.929 ± 0.003 Å
• b: 21.777 ± 0.002 Å
• c: 32.273 ± 0.004 Å
• α: 90°
• β: 96.882 ± 0.002°
• γ: 90°
• Cell volume: 21581 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No