Information card for entry 4125226

Structure parameters

• Formula: C30 H37 B N2
• Calculated formula: C30 H37 B N2
• SMILES: CCCCCCN1c2c(c3c4c(c5c(cccc5)N(B14)CCCCCC)ccc3)cccc2
• Title of publication: Synthesis of NBN-Type Zigzag-Edged Polycyclic Aromatic Hydrocarbons: 1,9-Diaza-9a-boraphenalene as a Structural Motif.
• Authors of publication: Wang, Xinyang; Zhang, Fan; Schellhammer, Karl Sebastian; Machata, Peter; Ortmann, Frank; Cuniberti, Gianaurelio; Fu, Yubin; Hunger, Jens; Tang, Ruizhi; Popov, Alexey A.; Berger, Reinhard; Müllen, Klaus; Feng, Xinliang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 36
• Pages of publication: 11606 - 11615
• a: 23.6678 ± 0.0015 Å
• b: 21.434 ± 0.0013 Å
• c: 9.937 ± 0.0006 Å
• α: 90°
• β: 96.896 ± 0.002°
• γ: 90°
• Cell volume: 5004.5 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No