Information card for entry 7048412

Structure parameters

• Formula: C40 H30 F16 N4 Na Nd O6 S8
• Calculated formula: C40 H30 F16 N4 Na Nd O6 S8
• SMILES: c12[n](c3c(c(c(c(c3F)F)F)F)s2)[Nd]234([n]5c(S2)sc2c5c(F)c(F)c(c2F)F)([n]2c(S3)sc3c2c(F)c(c(c3F)F)F)([n]2c(S4)sc3c2c(c(c(c3F)F)F)F)S1.C[O]1CC[O]([Na]231([O](C)CC[O]2C)[O](C)CC[O]3C)C
• Title of publication: Synthesis, structure and long-lived NIR luminescence of lanthanide ate complexes with perfluorinated 2-mercaptobenzothiazole.
• Authors of publication: Ilichev, Vasily A.; Silantyeva, Liubov I.; Yablonskiy, Artem N.; Andreev, Boris A.; Rumyantcev, Roman V.; Fukin, Georgy K.; Bochkarev, Mikhail N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 3
• Pages of publication: 1060 - 1066
• a: 14.2673 ± 0.0004 Å
• b: 32.3497 ± 0.0009 Å
• c: 23.1902 ± 0.0006 Å
• α: 90°
• β: 100.086 ± 0.001°
• γ: 90°
• Cell volume: 10537.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No