Information card for entry 4001079

Structure parameters

• Formula: C101 H90 Fe6 O28
• Calculated formula: C80 H66 Fe6 O28
• SMILES: CC1=[O][Fe]2345O(C(=C1)C)[Fe]167([O]5[Fe]58([O]=C(O2)c2ccccc2)(OC(=[O]3)c2ccccc2)[O]=C(O[Fe]23([OH2]8)([O]8[Fe]9([OH2]6)([O]=C(O1)c1ccccc1)(OC(=[O]7)c1ccccc1)OC(=[O][Fe]18([O]3C(=CC(=[O]1)C)C)([O]=C(O9)c1ccccc1)OC(=[O]2)c1ccccc1)c1ccccc1)[O]=C(O5)c1ccccc1)c1ccccc1)[O]=C(O4)c1ccccc1
• Title of publication: Nanostructured α-Fe2O3Thin Films for Photoelectrochemical Hydrogen Generation
• Authors of publication: Tahir, Asif Ali; Wijayantha, K. G. Upul; Saremi-Yarahmadi, Sina; Mazhar, Muhammad; McKee, Vickie
• Journal of publication: Chemistry of Materials
• Year of publication: 2009
• Journal volume: 21
• Journal issue: 16
• Pages of publication: 3763
• a: 14.0386 ± 0.0013 Å
• b: 14.1668 ± 0.0013 Å
• c: 16.2804 ± 0.0015 Å
• α: 90.891 ± 0.002°
• β: 106.262 ± 0.001°
• γ: 112.27 ± 0.001°
• Cell volume: 2849.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No