Information card for entry 7033697

Structure parameters

• Formula: C45 H38 B N O6 P2 Ru
• Calculated formula: C45 H38 B N O6 P2 Ru
• SMILES: [B]12([N](CC(=O)O1)(CC(=O)O2)C)C#C[RuH]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: Organometallic chemistry of ethynyl boronic acid MIDA ester, HC[triple bond, length as m-dash]CB(O2CCH2)2NMe.
• Authors of publication: Hill, Anthony F.; Stewart, Craig D.; Ward, Jas S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 5713 - 5726
• a: 12.2188 ± 0.0004 Å
• b: 18.0463 ± 0.0005 Å
• c: 21.6354 ± 0.0004 Å
• α: 107.845 ± 0.0017°
• β: 94.2812 ± 0.0015°
• γ: 100.367 ± 0.0014°
• Cell volume: 4423.9 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections: 0.1153
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9644
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No