Information card for entry 4110825

Structure parameters

• Formula: C28 H28 B2 N2
• Calculated formula: C28 H28 B2 N2
• SMILES: N12N(c3c(c4c1cccc4)cccc3)B1C=CC(=CC1=C1B2C=CC(=C1)C(C)C)C(C)C
• Title of publication: Triphenylene Analogues with B2N2C2 Cores: Synthesis, Structure, Redox Behavior, and Photophysical Properties
• Authors of publication: Cory A. Jaska; David J. H. Emslie; Michael J. D. Bosdet; Warren E. Piers; Ted S. Sorensen; Masood Parvez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 10885 - 10896
• a: 10.152 ± 0.003 Å
• b: 13.871 ± 0.004 Å
• c: 17.069 ± 0.006 Å
• α: 103.001 ± 0.018°
• β: 97.733 ± 0.016°
• γ: 90.595 ± 0.018°
• Cell volume: 2318.7 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0999
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No