Information card for entry 7224978

Structure parameters

• Chemical name: 7-((2-(3',6'-bis(diethylamino)-3-oxospiro[isoindoline-1,9'-xanthen]-2-yl)ethyl)carbamoyl)-3-butyl-1-chloro-2-methylimidazo[1,5-α]pyridin-2-ium iodide
• Formula: C42 H47 Cl N6 O3
• Calculated formula: C42 H47 Cl N6 O3
• SMILES: CCN(CC)c1ccc2c(c1)Oc1c(C32c2ccccc2C(=O)N3CCNC(=O)c2ccn3c(c2)c(Cl)nc3CCCC)ccc(c1)N(CC)CC
• Title of publication: A ratiometric lysosomal pH probe based on the imidazo[1,5-α]pyridine–rhodamine FRET and ICT system
• Authors of publication: Song, Guang-Jie; Bai, Su-Yun; Dai, Xi; Cao, Xiao-Qun; Zhao, Bao-Xiang
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 12.217 ± 0.013 Å
• b: 12.431 ± 0.013 Å
• c: 14.535 ± 0.016 Å
• α: 100.436 ± 0.01°
• β: 112.654 ± 0.009°
• γ: 104.495 ± 0.01°
• Cell volume: 1875 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1447
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No