Information card for entry 4065487

Structure parameters

• Formula: C20 H18 F6 N6 O6 S2
• Calculated formula: C20 H18 F6 N6 O6 S2
• Title of publication: Bis(1,2,3-triazol-5-ylidenes) (i-bitz) as Stable 1,4-Bidentate Ligands Based on Mesoionic Carbenes (MICs).
• Authors of publication: Guisado-Barrios, Gregorio; Bouffard, Jean; Donnadieu, Bruno; Bertrand, Guy
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 6017 - 6021
• a: 10.7466 ± 0.0019 Å
• b: 30.824 ± 0.005 Å
• c: 7.5786 ± 0.0014 Å
• α: 90°
• β: 90.409 ± 0.01°
• γ: 90°
• Cell volume: 2510.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No