Information card for entry 2227422

Structure parameters

• Chemical name: [2,2'-Iminodiethanolato(2-)-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'][4- (methoxycarbonylmethyl)phenyl]boron
• Formula: C13 H18 B N O4
• Calculated formula: C13 H18 B N O4
• SMILES: O1CC[NH]2CCO[B]12c1ccc(cc1)CC(=O)OC
• Title of publication: [2,2'-Iminodiethanolato(2{-})-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'][4-(methoxycarbonylmethyl)phenyl]boron
• Authors of publication: Zein, Ahmed L.; Dawe, Louise N.; Georghiou, Paris E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2646
• a: 8.3776 ± 0.0011 Å
• b: 8.9269 ± 0.0011 Å
• c: 17.369 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1299 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes