Information card for entry 1508214

Structure parameters

• Common name: Diboronates
• Chemical name: (2R)-6,9-dimethyl-2,4-diphenylbenzo[j]-8-aza-1,3,5,2,4-trioxadiboraciclo undec-8-ene
• Formula: C23 H23 B2 N O3
• Calculated formula: C23 H23 B2 N O3
• SMILES: O1B(O[C@@H](C[N]2=C(c3c(O[B@@]12c1ccccc1)cccc3)C)C)c1ccccc1
• Title of publication: Synthesis, characterization and X-ray studies of new six-seven membered rings [4.5.0] heterobicyclic system of monomeric boronates
• Authors of publication: Riveraa, Jose Maria; Mendeza, Enrique; Colorado-Peraltab, Raul; Rinconc, Susana; Farfanb, Norberto; Santillan, Rosa
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 390
• Pages of publication: 26 - 32
• a: 8.2208 ± 0.0003 Å
• b: 14.6103 ± 0.0006 Å
• c: 17.4739 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2098.76 ± 0.15 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: 0.1191
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No