Information card for entry 7030106

Structure parameters

• Formula: C20 H22 B Cl2 F2 N3
• Calculated formula: C20 H22 B Cl2 F2 N3
• SMILES: [B]1(F)(F)[n]2c(cc(c2=C(c2ccc(N)cc2)c2n1c(cc2C)C)C)C.ClCCl
• Title of publication: A simple BODIPY-aniline-based fluorescent chemosensor as multiple logic operations for the detection of pH and CO2 gas.
• Authors of publication: Pan, Zhong-Hua; Luo, Geng-Geng; Zhou, Jing-Wei; Xia, Jiu-Xu; Fang, Kai; Wu, Rui-Bo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 22
• Pages of publication: 8499 - 8507
• a: 6.9723 ± 0.0007 Å
• b: 11.1202 ± 0.0014 Å
• c: 14.3071 ± 0.0016 Å
• α: 96.362 ± 0.004°
• β: 102.577 ± 0.003°
• γ: 108.094 ± 0.002°
• Cell volume: 1009.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1357
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.2375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No