Information card for entry 2017946

Structure parameters

• Common name: 5,5-dimethenyl-2,2-dimethyl-1,3-dioxane bis(thiocyanate)
• Chemical name: {[5-(cyanosulfanyl)-2,2-dimethyl-1,3-dioxan-5-yl]sulfanyl}formonitrile
• Formula: C10 H14 N2 O2 S2
• Calculated formula: C10 H14 N2 O2 S2
• SMILES: C1(COC(C)(C)OC1)(CSC#N)CSC#N
• Title of publication: The mixed diol‒dithiol 2,2-bis(sulfanylmethyl)propane-1,3-diol: characterization of key intermediates on a new synthetic pathway
• Authors of publication: Simmons, Trevor R.; Pickett, Christopher J.; Wright, Joseph A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o1 - o5
• a: 9.3934 ± 0.0002 Å
• b: 8.5696 ± 0.0002 Å
• c: 15.7918 ± 0.0004 Å
• α: 90°
• β: 104.38 ± 0.002°
• γ: 90°
• Cell volume: 1231.38 ± 0.05 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes