Information card for entry 7113910

Structure parameters

• Formula: C42 H64 F3 N6 O5 S Tl
• Calculated formula: C42 H64 F3 N6 O5 S Tl
• SMILES: [Tl]12=C3N(Cc4c(c(c(c(c4C)CN4C=1N(C=C4)C(C)(C)C)C)CN1C=2N(C=C1)C(C)(C)C)C)C=CN3C(C)(C)C.O1CCCC1.O1CCCC1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: A new entry to N-heterocyclic carbene chemistry: synthesis and characterisation of a triscarbene complex of thallium(I)
• Authors of publication: Nakai, Hidetaka; Tang, Yongjun; Gantzel, Peter; Meyer, Karsten
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 1
• Pages of publication: 24 - 25
• a: 12.8495 ± 0.0012 Å
• b: 17.102 ± 0.0016 Å
• c: 20.8654 ± 0.0019 Å
• α: 90°
• β: 97.58 ± 0.002°
• γ: 90°
• Cell volume: 4545.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0615
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103627
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No