Information card for entry 4334915

Structure parameters

• Formula: C26 H19 Br2 N5 Ni O
• Calculated formula: C26 H19 Br2 N5 Ni O
• SMILES: [Ni]1234([n]5ccccc5C(c5cccc(c6cccc[n]26)[n]15)(c1cccc(c2cccc[n]32)[n]41)O)Br.[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: 12.4768 ± 0.0004 Å
• b: 12.6668 ± 0.0004 Å
• c: 17.575 ± 0.0007 Å
• α: 73.22 ± 0.003°
• β: 79.345 ± 0.003°
• γ: 71.503 ± 0.003°
• Cell volume: 2508.57 ± 0.16 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: 0.0851
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No