Information card for entry 7125989

Structure parameters

• Formula: C31.5 H47 Cl2 F3 N4 O3 Pd S
• Calculated formula: C31.5 H47 Cl2 F3 N4 O3 Pd S
• 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: 8.9948 ± 0.0003 Å
• b: 12.5902 ± 0.0004 Å
• c: 17.7787 ± 0.0006 Å
• α: 78.6427 ± 0.0016°
• β: 82.2769 ± 0.0015°
• γ: 88.4754 ± 0.0015°
• Cell volume: 1956.04 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0533
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0354
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No