Information card for entry 7031457

Structure parameters

• Formula: C18 H22 B N
• Calculated formula: C18 H22 B N
• SMILES: N1(C(C)(C)C)C(C)c2c(cccc2)B1c1ccccc1
• 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: 8.8771 ± 0.0003 Å
• b: 9.27 ± 0.0003 Å
• c: 9.7179 ± 0.0003 Å
• α: 74.766 ± 0.003°
• β: 76.77 ± 0.004°
• γ: 82.477 ± 0.004°
• Cell volume: 748.98 ± 0.04 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No