Information card for entry 1566281

Structure parameters

• Chemical name: N-(9-(2-(4-(tert-butoxycarbonyl)piperazine-1-carbonyl)phenyl)-6- (diethylamino)-3H-xanthen-3-ylidene)-N-ethylethanaminium hexafluorophosphate 1.5 diethyl ether solvate
• Formula: C43 H62 F6 N4 O5.5 P
• Calculated formula: C37 H47 F6 N4 O4 P
• SMILES: [o+]1c2cc(N(CC)CC)ccc2c(c2c1cc(N(CC)CC)cc2)c1c(cccc1)C(=O)N1CCN(CC1)C(=O)OC(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Photoactivatable Fluorescent Tags for Dual-Modality Positron Emission Tomography Optical Imaging.
• Authors of publication: Guillou, Amaury; Nisli, Eda; Klingler, Simon; Linden, Anthony; Holland, Jason P.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2022
• Journal volume: 65
• Journal issue: 1
• Pages of publication: 811 - 823
• a: 13.1015 ± 0.0003 Å
• b: 13.9905 ± 0.0003 Å
• c: 14.3129 ± 0.0003 Å
• α: 103.697 ± 0.0018°
• β: 99.4485 ± 0.0018°
• γ: 117.548 ± 0.002°
• Cell volume: 2142.83 ± 0.1 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No