Information card for entry 1518609

Structure parameters

• Formula: C35 H28 F6 N3 P S2 Se4
• Calculated formula: C35 H28 F6 N3 P S2 Se4
• SMILES: [se]1cccc1C1SC(=CC(C=1)=C/C=C/c1cc([s+]c(c1)c1[se]ccc1)c1[se]ccc1)c1[se]ccc1.[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC
• Title of publication: Extreme red shifted SERS nanotags
• Authors of publication: Bedics, Matthew A.; Kearns, Hayleigh; Cox, Jordan M.; Mabbott, Sam; Ali, Fatima; Shand, Neil C.; Faulds, Karen; Benedict, Jason B.; Graham, Duncan; Detty, Michael R.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 2302
• a: 19.6176 ± 0.0012 Å
• b: 7.5992 ± 0.0005 Å
• c: 25.2231 ± 0.0015 Å
• α: 90°
• β: 93.7263 ± 0.0019°
• γ: 90°
• Cell volume: 3752.3 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 7
• 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: 0.0911
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No