Information card for entry 7033698

Structure parameters

• Formula: C47 H43 B N2 O5 P2 Ru S2
• Calculated formula: C47 H43 B N2 O5 P2 Ru S2
• SMILES: [B]12([N](CC(=O)O1)(CC(=O)O2)C)C#C[Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([S]=C(N(C)C)S1)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: 10.6884 ± 0.0001 Å
• b: 10.9013 ± 0.0001 Å
• c: 18.731 ± 0.0001 Å
• α: 90°
• β: 91.4444 ± 0.0006°
• γ: 90°
• Cell volume: 2181.79 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for all reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9481
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No