Information card for entry 1549236

Structure parameters

• Formula: C27 H22 B Br2 N
• Calculated formula: C27 H22 B Br2 N
• SMILES: N1(c2c(c3c(B1c1ccccc1)cc(Br)cc3)ccc(Br)c2)c1c(C)cc(cc1C)C
• Title of publication: 9,10-Azaboraphenanthrene-containing small molecules and conjugated polymers: synthesis and their application in chemodosimeters for the ratiometric detection of fluoride ions.
• Authors of publication: Zhang, Weidong; Li, Guoping; Xu, Letian; Zhuo, Yue; Wan, Wenming; Yan, Ni; He, Gang
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 19
• Pages of publication: 4444 - 4450
• a: 11.269 ± 0.0004 Å
• b: 7.3358 ± 0.0003 Å
• c: 14.2605 ± 0.0005 Å
• α: 90°
• β: 101.418 ± 0.001°
• γ: 90°
• Cell volume: 1155.54 ± 0.07 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No