Information card for entry 1552320

Structure parameters

• Formula: C32.5 H9.5 Cl1.5 F10 N3 O2 Pt
• Calculated formula: C32.5 H9.5 Cl1.5 F10 N3 O2 Pt
• SMILES: c12c3cccc1Oc1[n]4c(=C(c5n6c(cc5)C(=c5[n](c(O3)cc5)[Pt]246)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc1.C(Cl)(Cl)Cl
• Title of publication: Unusual Near Infrared (NIR) Fluorescent Palladium(II) Macrocyclic Complexes Containing M-C Bond with the Bioimaging Capability
• Authors of publication: Yao, Yuhang; Hou, Chun-Liang; Yang, Zi-Shu; Ran, Guangliu; Kang, Lei; Li, Cuicui; Zhang, Wenkai; Zhang, Jing; Zhang, Jun-Long
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 12.2124 ± 0.0003 Å
• b: 14.5258 ± 0.0003 Å
• c: 32.7959 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5817.8 ± 0.2 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No