Information card for entry 7031464

Structure parameters

• Formula: C26 H29 B Cl3 N
• Calculated formula: C26 H29 B Cl3 N
• SMILES: Cl[B@]1([N](=Cc2c1cccc2)c1c(C(C)C)cccc1C(C)C)c1ccccc1.ClCCl
• Title of publication: From C,N- and N,N-chelated chloroboranes to substituted 1H-2,1-benzazaboroles and 1H-pyrrolo[1,2-c][1,3,2]diazaborolidines: a straightforward route to five-membered rings containing the B-N or N-B-N moiety.
• Authors of publication: Hejda, Martin; Lyčka, Antonín; Jambor, Roman; R°užička, Aleš; Dostál, Libor
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 33
• Pages of publication: 12678 - 12688
• a: 10.359 ± 0.0006 Å
• b: 13.026 ± 0.0012 Å
• c: 18.498 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2496.1 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0586
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No