Information card for entry 2311542

Structure parameters

• Chemical name: <i>cis</i>-1-Phenyl-8-(pyridin-2-ylmethyl)dibenzo[1,2-<i>c</i>:2,1-<i>h</i>]-2,14-dioxa-8-aza-1-borabicyclo[4.4.0]deca-3,8-diene
• Formula: C26 H23 B N2 O2
• Calculated formula: C26 H23 B N2 O2
• SMILES: O1c2c(C[N]3(Cc4c(O[B]13c1ccccc1)cccc4)Cc1ncccc1)cccc2
• Title of publication: Crystal structure of <i>cis</i>-1-phenyl-8-(pyridin-2-ylmeth-yl)dibenzo[1,2-<i>c</i>:2,1-<i>h</i>]-2,14-dioxa-8-aza-1-borabi-cyclo-[4.4.0]deca-3,8-diene.
• Authors of publication: Ledesma, Gabriela; Signorella, Sandra; Back, Davi; Schulz Lang, Ernesto
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1917 - 1920
• a: 8.8803 ± 0.0007 Å
• b: 10.0871 ± 0.0008 Å
• c: 11.7586 ± 0.001 Å
• α: 97.298 ± 0.002°
• β: 98.464 ± 0.002°
• γ: 98.234 ± 0.002°
• Cell volume: 1019.21 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1478
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No