Information card for entry 7031456

Structure parameters

• Formula: C21 H28 B N
• Calculated formula: C21 H28 B N
• SMILES: N1(C(C)(C)C)B(c2c(cccc2)C1C(C)(C)C)c1ccccc1
• 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: 13.5601 ± 0.001 Å
• b: 11.281 ± 0.0009 Å
• c: 12.2599 ± 0.0007 Å
• α: 90°
• β: 107.667 ± 0.006°
• γ: 90°
• Cell volume: 1787 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No