Information card for entry 7116648

Structure parameters

• Formula: C14 H14 Br2 N2
• Calculated formula: C14 H14 Br2 N2
• SMILES: Brc1cc2[C@@H]([NH2+]CNc2cc1)c1ccccc1.[Br-]
• Title of publication: Asymmetric hydrogenation of quinazolinium salts catalysed by halide-bridged dinuclear iridium complexes bearing chiral diphosphine ligands
• Authors of publication: Yusuke Kita; Kosuke Higashida; Kenta Yamaji; Atsuhiro Iimuro; Kazushi Mashima
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 4380
• a: 7.3088 ± 0.0017 Å
• b: 31.966 ± 0.009 Å
• c: 12.46 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2911.1 ± 1.4 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No