Information card for entry 7004185

Structure parameters

• Common name: Tl-BTCO
• Formula: C9 H4 N3 O S Tl
• Calculated formula: C9 H4 N3 O S Tl
• Title of publication: Benz(2-heteroaryl)cyanoximes and their Tl(i) complexes: new room temperature blue emitters
• Authors of publication: Ilkun, Olesya T.; Archibald, Stephen J.; Barnes, Charles L.; Gerasimchuk, Nikolay; Biagioni, Richard; Silchenko, Svitlana; Gerasimchuk, Olga A.; Nemykin, Victor N.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 42
• Pages of publication: 5715 - 5729
• a: 14.8621 ± 0.0017 Å
• b: 4.4277 ± 0.0003 Å
• c: 15.0453 ± 0.0015 Å
• α: 90°
• β: 90.15 ± 0.009°
• γ: 90°
• Cell volume: 990.05 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No