Information card for entry 4121411

Structure parameters

• Common name: BN-DBTTC-C6
• Formula: C180 H0 B6 N6 O0 S12
• Calculated formula: C180 B6 N6 S12
• Title of publication: A Straightforward Strategy toward Large BN-Embedded π-Systems: Synthesis, Structure, and Optoelectronic Properties of Extended BN Heterosuperbenzenes.
• Authors of publication: Wang, Xiao-Ye; Zhuang, Fang-Dong; Wang, Rui-Bo; Wang, Xin-Chang; Cao, Xiao-Yu; Wang, Jie-Yu; Pei, Jian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 10
• Pages of publication: 3764 - 3767
• a: 17.574 ± 0.0007 Å
• b: 20.2877 ± 0.0006 Å
• c: 21.8764 ± 0.0007 Å
• α: 76.155 ± 0.003°
• β: 80.617 ± 0.003°
• γ: 86.112 ± 0.003°
• Cell volume: 7468.4 ± 0.5 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1683
• Residual factor for significantly intense reflections: 0.14
• Weighted residual factors for significantly intense reflections: 0.3837
• Weighted residual factors for all reflections included in the refinement: 0.4378
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No