Information card for entry 2242361

Structure parameters

• Chemical name: 2,5-Bis(4-methoxyphenyl)-1,6,3,4,2λ^5^,5λ^5^-dioxadithiadiphosphocane-2,5-dithione
• Formula: C16 H18 O4 P2 S4
• Calculated formula: C16 H18 O4 P2 S4
• SMILES: S1S[P@](=S)(OCCO[P@]1(=S)c1ccc(OC)cc1)c1ccc(OC)cc1
• Title of publication: Crystal structures of eight- and ten-membered cyclic bisanisylphosphonothioyl disulfanes and comparison with their <i>P</i>-ferrocenyl analogues
• Authors of publication: Przychodzeń, Witold; Chojnacki, Jarosław
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• Pages of publication: 212 - 216
• a: 7.2415 ± 0.0003 Å
• b: 7.2415 ± 0.0003 Å
• c: 39.516 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2072.19 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes