Information card for entry 4334907

Structure parameters

• Formula: C31 H31 Br2 Fe N5 O3
• Calculated formula: C31 H29 Br2 Fe N5 O3
• SMILES: c12cccc3C4(c5cccc[n]5[Fe]5([n]23)([n]2ccccc2C1(c1cccc[n]51)O)([n]1ccccc41)Br)O.CCOCC.[Br-]
• Title of publication: 3d Element Complexes of Pentadentate Bipyridine-Pyridine-Based Ligand Scaffolds: Structures and Photocatalytic Activities
• Authors of publication: Cyril Bachmann; Miguel Guttentag; Bernhard Spingler; Roger Alberto
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6055 - 6061
• a: 8.57842 ± 0.00011 Å
• b: 10.0637 ± 0.00012 Å
• c: 17.5345 ± 0.0003 Å
• α: 90°
• β: 97.3323 ± 0.0013°
• γ: 90°
• Cell volume: 1501.39 ± 0.04 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No