Information card for entry 2204192

Structure parameters

• Chemical name: 4-Ethoxy-5-(hydroxymethyl)-8-methyl-2,2-diphenyl-1,3-dioxa-7-azonia- 2-borata-1,2,3,4-tetrahydronaphthalene monohydrate
• Formula: C22 H26 B N O5
• Calculated formula: C22 H26 B N O5
• SMILES: [nH+]1c(c2c(c(c1)CO)C(OCC)O[B-](O2)(c1ccccc1)c1ccccc1)C.O
• Title of publication: Diphenylboron chelate of a pyridoxal hemiacetal with ethanol
• Authors of publication: Jones, Peter G.; Kliegel, Wolfgang; Barakat, Mohamed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1549 - o1551
• a: 9.2511 ± 0.0012 Å
• b: 10.1801 ± 0.0012 Å
• c: 12.447 ± 0.002 Å
• α: 88.243 ± 0.003°
• β: 72.656 ± 0.003°
• γ: 70.188 ± 0.003°
• Cell volume: 1049.5 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes