Information card for entry 7233340

Structure parameters

• Formula: C48 H49.5 Ce N6 O4.5 S3
• Calculated formula: C48 H49.5 Ce N6 O4.5 S3
• Title of publication: Cerium(iii) complexes with azolyl-substituted thiophenolate ligands: synthesis, structure and red luminescence
• Authors of publication: Ilichev, Vasily A.; Silantyeva, Liubov I.; Grishin, Ivan D.; Rozhkov, Anton V.; Rumyantcev, Roman V.; Fukin, Georgy K.; Bochkarev, Mikhail N.
• Journal of publication: RSC Advances
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 42
• Pages of publication: 24110
• a: 21.5274 ± 0.0003 Å
• b: 12.464 ± 0.0002 Å
• c: 39.1836 ± 0.0005 Å
• α: 90°
• β: 95.484 ± 0.001°
• γ: 90°
• Cell volume: 10465.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No