Information card for entry 4334916

Structure parameters

• Formula: C26 H19 Br2 N5 O Zn
• Calculated formula: C26 H19 Br2 N5 O Zn
• SMILES: [Zn]1234(Br)[n]5ccccc5C(c5cccc(c6cccc[n]26)[n]15)(c1cccc(c2cccc[n]32)[n]41)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: 10.5005 ± 0.0003 Å
• b: 11.8121 ± 0.0004 Å
• c: 11.8679 ± 0.0004 Å
• α: 65.307 ± 0.003°
• β: 69.826 ± 0.003°
• γ: 66.605 ± 0.003°
• Cell volume: 1198.85 ± 0.08 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: 0.0826
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No