Information card for entry 4338767

Structure parameters

• Formula: C18 H22 P2 S2
• Calculated formula: C18 H22 P2 S2
• SMILES: [S-]P1(=S)[P+](c2ccc3c4c(ccc1c24)CC3)(C(C)C)C(C)C
• Title of publication: Reactivity profile of a peri-substitution-stabilized phosphanylidene-phosphorane: synthetic, structural, and computational studies.
• Authors of publication: Surgenor, Brian A.; Chalmers, Brian A.; Athukorala Arachchige, Kasun S.; Slawin, Alexandra M. Z.; Woollins, J. Derek; Bühl, Michael; Kilian, Petr
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 6856 - 6866
• a: 8.267 ± 0.003 Å
• b: 14.8752 ± 0.001 Å
• c: 16.6453 ± 0.0012 Å
• α: 65.56 ± 0.05°
• β: 79.92 ± 0.05°
• γ: 81.64 ± 0.05°
• Cell volume: 1828.7 ± 1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.2748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No