Information card for entry 7103431

Structure parameters

• Formula: C54 H50 O P4 S4
• Calculated formula: C54 H50 O P4 S4
• SMILES: S=P(C1SC(P(=S)(c2ccccc2)c2ccccc2)=P(SP=1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: Formation of a stable dicarbenoid and an unsaturated C2P2S2 ring from two-electron oxidation of the [C(PPh2S)2]2- dianion.
• Authors of publication: Konu, Jari; Chivers, Tristram
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 40
• Pages of publication: 4995 - 4997
• a: 18.496 ± 0.004 Å
• b: 11.907 ± 0.002 Å
• c: 23.533 ± 0.005 Å
• α: 90°
• β: 108.68 ± 0.03°
• γ: 90°
• Cell volume: 4909.6 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No