Information card for entry 1508215

Structure parameters

• Common name: Diboronates
• Chemical name: 9-methyl-2,4-diphenylbenzo[j]-8-aza-1,3,5,2,4-trioxadiboraciclo undec-8-ene
• Formula: C22 H21 B2 N O3
• Calculated formula: C22 H21 B2 N O3
• SMILES: B1(OCC[N]2[B](Oc3c(cccc3)C=2C)(O1)c1ccccc1)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: 14.86 ± 0.0003 Å
• b: 14.401 ± 0.0004 Å
• c: 10.894 ± 0.0003 Å
• α: 90°
• β: 122.556 ± 0.001°
• γ: 90°
• Cell volume: 1964.98 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No