Information card for entry 4331926

Structure parameters

• Formula: C31 H27 B N2 O3
• Calculated formula: C31 H27 B N2 O3
• SMILES: [B]12(Oc3ccc(cc3c3[n]2c(ccc3)c2cc(ccc2O1)C)C)c1ccccc1OC.n1ccccc1
• Title of publication: Synthesis, Structures, and Luminescent Properties of Phenol−Pyridyl Boron Complexes
• Authors of publication: Zhang, Hongyu; Huo, Cheng; Ye, Kaiqi; Zhang, Peng; Tian, Wenjing; Wang, Yue
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 2788 - 2794
• a: 7.626 ± 0.0015 Å
• b: 25.956 ± 0.005 Å
• c: 13.249 ± 0.003 Å
• α: 90°
• β: 104.34 ± 0.03°
• γ: 90°
• Cell volume: 2540.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.158
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 0.767
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No