Information card for entry 1574205

Structure parameters

• Formula: C32 H32 N10 O12 Zn2
• Calculated formula: C32 H32 N10 O12 Zn2
• SMILES: [Zn]12(ON(=O)=O)(ON(=O)=O)[n]3c(cccc3)C[N]2(Cc2[n]1cccc2)Cc1cc(C[N]23[Zn](ON(=O)=O)(ON(=O)=O)([n]4c(cccc4)C2)[n]2c(C3)cccc2)ccc1
• 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: 9.7701 ± 0.0002 Å
• b: 13.8333 ± 0.0002 Å
• c: 25.5578 ± 0.0004 Å
• α: 90°
• β: 95.956 ± 0.002°
• γ: 90°
• Cell volume: 3435.56 ± 0.1 ų
• Cell temperature: 149.99 ± 0.11 K
• Ambient diffraction temperature: 149.99 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No