Information card for entry 7033700

Structure parameters

• Formula: C60 H58 B Cl3 F6 N O4 P5 Ru
• Calculated formula: C60 H58 B Cl3 F6 N O4 P5 Ru
• SMILES: [B]12([N](CC(=O)O1)(CC(=O)O2)C)C=C=[Ru]12(Cl)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• 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: 13.1367 ± 0.0008 Å
• b: 14.1164 ± 0.0008 Å
• c: 16.236 ± 0.0007 Å
• α: 86.068 ± 0.003°
• β: 73.777 ± 0.003°
• γ: 87.542 ± 0.003°
• Cell volume: 2883.3 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.1049
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections: 0.1483
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9672
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No