Information card for entry 7125990

Structure parameters

• Formula: C28 H41 Au Cl F3 N4 O3 S
• Calculated formula: C28 H41 Au Cl F3 N4 O3 S
• SMILES: O=S(=O)([O-])C(F)(F)F.N1(C(N(C=C1)C1=C(N(C(C)C)C(C)C)C1=[N+](C(C)C)C(C)C)=[Au]Cl)c1c(cc(cc1C)C)C
• Title of publication: N-Cyclopropenio-imidazol-2-ylidene: An N-heterocyclic carbene bearing an N-cationic substituent.
• Authors of publication: Barthes, Cécile; Duhayon, Carine; Canac, Yves; César, Vincent
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 22
• Pages of publication: 3305 - 3308
• a: 15.1363 ± 0.0008 Å
• b: 8.9448 ± 0.0004 Å
• c: 26.1314 ± 0.0013 Å
• α: 90°
• β: 103.763 ± 0.0015°
• γ: 90°
• Cell volume: 3436.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0192
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for all reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0212
• Weighted residual factors for all reflections included in the refinement: 0.0199
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No