Information card for entry 7218445

Structure parameters

• Formula: C28 H23 B F2 N2 O3
• Calculated formula: C28 H23 B F2 N2 O3
• SMILES: c12cc3c(c4c(CC3)cc(cc4)OC)n1[B]([n]1c(=C2C=O)cc2c1c1c(CC2)cc(OC)cc1)(F)F
• Title of publication: A turn-on NIR fluorescent probe for the detection of homocysteine over cysteine
• Authors of publication: Zhang, Jian; Jiang, Xin-Dong; Shao, Xiangmin; Zhao, Jiuli; Su, Yanjun; Xi, Dongmei; Yu, Haifeng; Yue, Shuai; Xiao, Lin-jiu; Zhao, Weili
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 7.704 ± 0.002 Å
• b: 12.3376 ± 0.0002 Å
• c: 13.3334 ± 0.0005 Å
• α: 63.617 ± 0.003°
• β: 81.76 ± 0.003°
• γ: 88.163 ± 0.003°
• Cell volume: 1122.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No