Information card for entry 4334912

Structure parameters

• Formula: C26 H19 Br2 Fe N5 O
• Calculated formula: C26 H19 Br2 Fe N5 O
• SMILES: c1cccc2C3(c4cccc5c6cccc[n]6[Fe]6([n]12)([n]45)([n]1ccccc1c1cccc3[n]61)Br)O.[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: 10.996 ± 0.0009 Å
• b: 11.209 ± 0.0006 Å
• c: 12.2723 ± 0.0008 Å
• α: 88.938 ± 0.005°
• β: 65.727 ± 0.007°
• γ: 63.003 ± 0.007°
• Cell volume: 1202.04 ± 0.19 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No