Information card for entry 7039669

Structure parameters

• Formula: C83 H94 Cl10 F10 N4 O6 P2 S2
• Calculated formula: C83 H94 Cl10 F10 N4 O6 P2 S2
• Title of publication: Cationic 5-phosphonio-substituted N-heterocyclic carbenes.
• Authors of publication: Schwedtmann, Kai; Schoemaker, Robin; Hennersdorf, Felix; Bauzá, Antonio; Frontera, Antonio; Weiss, Robert; Weigand, Jan J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 28
• Pages of publication: 11384 - 11396
• a: 12.8733 ± 0.0004 Å
• b: 13.2711 ± 0.0004 Å
• c: 15.8278 ± 0.0004 Å
• α: 67.607 ± 0.001°
• β: 69.053 ± 0.001°
• γ: 75.442 ± 0.001°
• Cell volume: 2314.07 ± 0.12 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0613
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No