Information card for entry 1557449

Structure parameters

• Formula: C55 H72 Cl F3 N3 O3 P S
• Calculated formula: C55 H72 Cl F3 N3 O3 P S
• Title of publication: Isolation of singlet carbene derived 2-phospha-1,3-butadienes and their sequential one-electron oxidation to radical cations and dications
• Authors of publication: Sharma, Mahendra K.; Blomeyer, Sebastian; Glodde, Timo; Neumann, Beate; Stammler, Hans-Georg; Hinz, Alexander; van Gastel, Maurice; Ghadwal, Rajendra S.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1975 - 1984
• a: 11.0592 ± 0.0004 Å
• b: 12.9006 ± 0.0003 Å
• c: 18.7834 ± 0.0005 Å
• α: 98.063 ± 0.002°
• β: 91.131 ± 0.002°
• γ: 103.315 ± 0.003°
• Cell volume: 2578.25 ± 0.14 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0483
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No