Information card for entry 1552321

Structure parameters

• Formula: C32 H9 F10 N3 O2 Pd
• Calculated formula: C32 H9 F10 N3 O2 Pd
• SMILES: [Pd]123n4c5C(=c6[n]1c(Oc1c3c(Oc3[n]2c(=C(c4cc5)c2c(F)c(F)c(F)c(F)c2F)cc3)ccc1)cc6)c1c(F)c(F)c(F)c(F)c1F
• 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: 10.6992 ± 0.0004 Å
• b: 15.7524 ± 0.0006 Å
• c: 16.7744 ± 0.0008 Å
• α: 100.088 ± 0.003°
• β: 97.914 ± 0.003°
• γ: 90.165 ± 0.003°
• Cell volume: 2755.9 ± 0.2 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 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: 0.0671
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No