Information card for entry 7015264

Structure parameters

• Formula: C27 H27 B N4
• Calculated formula: C27 H27 B N4
• SMILES: N1(B(N(c2c1cccc2)CC)c1cc(c(cc1)C#Cc1ccc(N(C)C)cc1)C#N)CC
• Title of publication: Syntheses, crystal structures, photophysical and theoretical studies of 1,3,2-benzodiazaborolyl-functionalized diphenylacetylenes.
• Authors of publication: Weber, Lothar; Eickhoff, Daniel; Werner, Vanessa; Böhling, Lena; Schwedler, Stefanie; Chrostowska, Anna; Dargelos, Alain; Maciejczyk, Małgorzata; Stammler, Hans-Georg; Neumann, Beate
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 17
• Pages of publication: 4434 - 4446
• a: 8.1333 ± 0.0003 Å
• b: 8.8483 ± 0.0002 Å
• c: 15.7389 ± 0.0005 Å
• α: 92.105 ± 0.002°
• β: 94.8037 ± 0.0016°
• γ: 91.021 ± 0.002°
• Cell volume: 1127.68 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0534
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No