Information card for entry 7002581

Structure parameters

• Common name: ddj1
• Formula: C28 H40 S12
• Calculated formula: C14 H20 S6
• Title of publication: Investigations into the coupling of cyclohexene oxide and carbon disulfide catalyzed by (salen)CrCl. Selectivity for the production of copolymers vs. cyclic thiocarbonates
• Authors of publication: Darensbourg, Donald J.; Andreatta, Jeremy R.; Jungman, Matthew J.; Reibenspies, Joseph H.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 41
• Pages of publication: 8891 - 8899
• a: 12.6954 ± 0.0014 Å
• b: 10.087 ± 0.0011 Å
• c: 6.6497 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 851.55 ± 0.16 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No