Information card for entry 7060180

Structure parameters

• Formula: C31 H17 B N6 O2
• Calculated formula: C31 H17 B N6 O2
• SMILES: [B]12(n3c4c5ccccc5c3N=c3c5ccccc5c(n13)=Nc1c3ccccc3c([n]21)=N4)Oc1ccc(cc1)C=O
• Title of publication: Efficient TiO2/SubPc photocatalyst for degradation of organic dyes under visible light
• Authors of publication: Wang, Ya-Fei; Zhang, Bing-Bing; Li, Zhuo; Wang, Bing; Jiao, Lin-Yu; Wang, Chen; Yang, Lin; Ma, Hai-Xia; Pang, Ling-Yan; Ma, Xiao-Xun
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 48
• Pages of publication: 21192 - 21200
• a: 15.606 ± 0.003 Å
• b: 9.991 ± 0.002 Å
• c: 16.737 ± 0.004 Å
• α: 90°
• β: 111.846 ± 0.004°
• γ: 90°
• Cell volume: 2422.2 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1503
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No