Information card for entry 4125225

Structure parameters

• Formula: C42 H45 B N2
• Calculated formula: C42 H45 B N2
• SMILES: N1(c2ccc(cc2c2cccc3c4cc(ccc4N(CCCCCC)B1c23)c1ccccc1)c1ccccc1)CCCCCC
• 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: 9.3703 ± 0.0004 Å
• b: 9.8045 ± 0.0004 Å
• c: 17.2896 ± 0.0008 Å
• α: 92.27 ± 0.002°
• β: 92.092 ± 0.002°
• γ: 93.949 ± 0.002°
• Cell volume: 1582.17 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.045
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No