Information card for entry 7033699

Structure parameters

• Formula: C49.5 H48 B Cl N2 O5 P2 Ru S2
• Calculated formula: C49.5 H48 B Cl 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(CC)CC)S1)C#[O].ClCCl
• 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: 11.89073 ± 0.00017 Å
• b: 18.5016 ± 0.0003 Å
• c: 23.4234 ± 0.0004 Å
• α: 101.873 ± 0.0015°
• β: 91.4641 ± 0.0013°
• γ: 105.693 ± 0.0014°
• Cell volume: 4836.81 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections: 0.111
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9173
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No