Information card for entry 1506165

Structure parameters

• Formula: C7 H20 B Na O9
• Calculated formula: C7 H20 B Na O9
• SMILES: [Na+].c1(ccc(cc1)OC)B(O)(O)O.O.O.O.O.O
• Title of publication: Aryl trihydroxyborates: easily isolated discrete species convenient for direct application in coupling reactions.
• Authors of publication: Cammidge, Andrew N.; Goddard, Victoria H. M.; Gopee, Hemant; Harrison, Nicola L.; Hughes, David L.; Schubert, Christopher J.; Sutton, Benjamin M.; Watts, Gary L.; Whitehead, Andrew J.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 18
• Pages of publication: 4071 - 4074
• a: 6.126 ± 0.002 Å
• b: 7.3524 ± 0.0013 Å
• c: 29.508 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1329.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No