Information card for entry 2017943

Structure parameters

• Chemical name: 1,3-bis(hydroxymethyl)propane-1,3-diyl bis(thiocyanate)
• Formula: C7 H10 N2 O2 S2
• Calculated formula: C7 H10 N2 O2 S2
• SMILES: C(CO)(CO)(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: 8.6971 ± 0.0005 Å
• b: 10.3972 ± 0.0005 Å
• c: 21.728 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1964.8 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes