Information card for entry 7116232

Structure parameters

• Chemical name: N1,N2-bis(diphenylboranyl)-3,6-di(1H-pyrazol-1-yl)1,2-diaminobenzen
• Formula: C39 H36 B2 N6 O
• Calculated formula: C39 H36 B2 N6 O
• SMILES: N1[B]([n]2n(ccc2)c2ccc3n4[n]([B](Nc3c12)(c1ccccc1)c1ccccc1)ccc4)(c1ccccc1)c1ccccc1.O=C(C)C
• Title of publication: A dual-boron-cored luminogen capable of sensing and imaging.
• Authors of publication: Fu, Yubin; Qiu, Feng; Zhang, Fan; Mai, Yiyong; Wang, Yingchao; Fu, Shibo; Tang, Ruizhi; Zhuang, Xiaodong; Feng, Xinliang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 25
• Pages of publication: 5298 - 5301
• a: 10.9203 ± 0.0009 Å
• b: 12.3994 ± 0.001 Å
• c: 13.6076 ± 0.0012 Å
• α: 94.079 ± 0.003°
• β: 99.826 ± 0.003°
• γ: 110.183 ± 0.003°
• Cell volume: 1687.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1538
• 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