Information card for entry 7031459

Structure parameters

• Formula: C31 H32 B N
• Calculated formula: C31 H32 B N
• SMILES: N1(c2c(C(C)C)cccc2C(C)C)B(c2ccccc2)c2c(C1c1ccccc1)cccc2
• 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; Růžička, 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: 20.142 ± 0.0019 Å
• b: 9.909 ± 0.0011 Å
• c: 37.433 ± 0.003 Å
• α: 90°
• β: 97.702 ± 0.006°
• γ: 90°
• Cell volume: 7403.7 ± 1.2 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: 0.1071
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No