Information card for entry 7043528

Structure parameters

• Formula: C27 H22 Br2 N3 Ni P
• Calculated formula: C27 H22 Br2 N3 Ni P
• SMILES: Br[Ni]12(Br)[P](C(N3C=2N(c2[n]1cccc2)C=C3)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Manganese-Mediated Synthesis of an NHC Core Non-Symmetric Pincer Ligand and Evaluation of Its Coordination Properties
• Authors of publication: Valyaev, Dmitry A.; Willot, Jérémy; Mangin, Loïc P; Zargarian, Davit; Lugan, Noël
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.732 ± 0.0011 Å
• b: 7.9816 ± 0.0006 Å
• c: 23.4948 ± 0.0018 Å
• α: 90°
• β: 96.728 ± 0.003°
• γ: 90°
• Cell volume: 2557.4 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No