Information card for entry 1552319

Structure parameters

• Formula: C35 H18 F10 N3 O2
• Calculated formula: C35 H18 F10 N3 O2
• SMILES: Fc1c(C2c3[nH]c(C(c4c(F)c(F)c(F)c(F)c4F)=c4nc(Oc5cc(Oc6nc=2cc6)ccc5)cc4)cc3)c(F)c(F)c(F)c1F.C(CCCC)C
• 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: 11.1406 ± 0.0004 Å
• b: 14.7364 ± 0.0006 Å
• c: 36.651 ± 0.0019 Å
• α: 90°
• β: 95.557 ± 0.004°
• γ: 90°
• Cell volume: 5988.8 ± 0.5 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1242
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No