Information card for entry 4065488

Structure parameters

• Formula: C34 H41 Cl3 F3 N6 O5 Rh S
• Calculated formula: C34 H41 Cl3 F3 N6 O5 Rh S
• SMILES: [Rh]1(c2[n+](nn(c2c2n(n[n+](c12)c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.C(Cl)(Cl)Cl
• 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: 11.572 ± 0.003 Å
• b: 12.087 ± 0.003 Å
• c: 16.216 ± 0.004 Å
• α: 109.334 ± 0.002°
• β: 92.297 ± 0.002°
• γ: 106.715 ± 0.002°
• Cell volume: 2026.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No