Information card for entry 1574206

Structure parameters

• Formula: C38 H37 F6 N9 O11 Zn2
• Calculated formula: C38 H37 F6 N9 O11 Zn2
• SMILES: [Zn]12345[O]6[Zn]78([O]=C(O1)C(F)(F)F)(OC(=[O]2)C(F)(F)F)[n]1c(C[N]8(Cc2c6c(cc(c2)CC[NH3+])C[N]5(Cc2[n]4cccc2)Cc2[n]3cccc2)Cc2[n]7cccc2)cccc1.O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: Fluorescent molecular probe for in vivo and in vitro targeting and imaging of an intracellular bacterial infection
• Authors of publication: Koirala, Shailendra; Gaspar, Miguel A.; Wijesundara, Yalini H.; Li, Dong-Hao; Gadhvi, Jashkaran G.; Ehrman, Ryanne N.; Cornelius, Samuel A.; Mariasoosai, Charles; Nguyen, Thien-Quang N.; Trashi, Orikeda; Trashi, Ikeda; Kumari, Sneha; Hagge, Laurel M.; Howlett, Thomas S.; Torabifard, Hedieh; Smith, Bradley D.; De Nisco, Nicole J.; Gassensmith, Jeremiah J.
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 7902 - 7911
• a: 10.165 ± 0.0003 Å
• b: 10.5732 ± 0.0004 Å
• c: 20.3723 ± 0.0008 Å
• α: 100.082 ± 0.003°
• β: 101.234 ± 0.003°
• γ: 94.294 ± 0.003°
• Cell volume: 2100.92 ± 0.14 ų
• Cell temperature: 149.99 ± 0.13 K
• Ambient diffraction temperature: 149.99 ± 0.13 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: 0.0373
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No