Information card for entry 7115002

Structure parameters

• Formula: C17 H21 B N2 O4
• Calculated formula: C17 H21 B N2 O4
• SMILES: [B]12(Oc3c(O1)cccc3)N1C(COC1=CC1OCC([N]2=1)(C)C)(C)C
• Title of publication: Design of boron bis-oxazolinate (B-BOXate) complexes: a new class of stable organometallic catalysts
• Authors of publication: Bandini, Marco; Cozzi, Pier Giorgio; Monari, Magda; Perciaccante, Rossana; Selva, Simona; Umani-Ronchi, Achille
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 14
• Pages of publication: 1318
• a: 8.9871 ± 0.0003 Å
• b: 9.434 ± 0.0004 Å
• c: 11.1411 ± 0.0004 Å
• α: 67.378 ± 0.002°
• β: 75.067 ± 0.002°
• γ: 77.487 ± 0.002°
• Cell volume: 835.12 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0991
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No