Information card for entry 7206589

Structure parameters

• Formula: C44 H30 B2 N2 O2 S2
• Calculated formula: C44 H30 B2 N2 O2 S2
• SMILES: [B]1([n]2c3c(cccc3)sc2c2c(O1)cc1c3[n]([B](Oc1c2)(c1ccccc1)c1ccccc1)c1c(cccc1)s3)(c1ccccc1)c1ccccc1
• Title of publication: Brightly fluorescent red organic solids bearing boron-bridged π‒conjugated skeletons
• Authors of publication: Li, Di; Wang, Kai; Huang, Shuo; Qu, Songnan; Liu, Xingyuan; Zhu, Qingxin; Zhang, Hongyu; Wang, Yue
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2011
• Journal volume: 21
• Journal issue: 39
• Pages of publication: 15298
• a: 9.813 ± 0.007 Å
• b: 10.072 ± 0.006 Å
• c: 10.185 ± 0.006 Å
• α: 85.79 ± 0.02°
• β: 77.07 ± 0.02°
• γ: 63.68 ± 0.02°
• Cell volume: 879 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1013
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No