Information card for entry 7106681

Structure parameters

• Formula: C27 H38 Br Cl3 N4
• Calculated formula: C27 H38 Br Cl3 N4
• SMILES: [Br-].ClC(Cl)Cl.N(CC)(CC)Cc1nc(ccc1)Cn1cc[n+](c1)c1c(cccc1C(C)C)C(C)C
• Title of publication: Ester hydrogenation catalyzed by Ru-CNN pincer complexes
• Authors of publication: Yunshan Sun; Christian Koehler; Runyu Tan; Vincent T. Annibale; Datong Song
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8349
• a: 31.4131 ± 0.0016 Å
• b: 8.2264 ± 0.0004 Å
• c: 11.8449 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3060.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No