Information card for entry 7040263

Structure parameters

• Formula: C21 H30 B5 Cl N6 O10 Ru
• Calculated formula: C21 H30 B5 Cl N6 O10 Ru
• SMILES: [Ru]123456(Cl)([n]7n(CN8C=1N(Cn1nccc1)C=C8)ccc7)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C(C)C)C.O1[B]2(OB(OB1O)O)OB(OB(O2)O)O
• Title of publication: Ruthenium(ii) complexes of hemilabile pincer ligands: synthesis and catalysing the transfer hydrogenation of ketones.
• Authors of publication: Nair, Ashwin G.; McBurney, Roy T.; Walker, D. Barney; Page, Michael J.; Gatus, Mark R. D.; Bhadbhade, Mohan; Messerle, Barbara A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 36
• Pages of publication: 14335 - 14342
• a: 11.3903 ± 0.0004 Å
• b: 11.8757 ± 0.0004 Å
• c: 23.6462 ± 0.0009 Å
• α: 90°
• β: 101.366 ± 0.002°
• γ: 90°
• Cell volume: 3135.84 ± 0.19 ų
• Cell temperature: 150.04 K
• Ambient diffraction temperature: 150.04 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No