Information card for entry 7033695

Structure parameters

• Formula: C7 H8 B N O4
• Calculated formula: C7 H8 B N O4
• SMILES: [B]12([N](CC(=O)O1)(CC(=O)O2)C)C#C
• 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: 6.2422 ± 0.0005 Å
• b: 11.904 ± 0.0011 Å
• c: 11.5004 ± 0.0009 Å
• α: 90°
• β: 90.726 ± 0.004°
• γ: 90°
• Cell volume: 854.49 ± 0.12 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• 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: 0.1427
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections: 0.1944
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1944
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No