Information card for entry 2012850

Structure parameters

• Chemical name: bis(1-chloro-2,2,4,4-tetramethyl-3-oxocyclobutan-1-yl)disulfane
• Formula: C16 H24 Cl2 O2 S2
• Calculated formula: C16 H24 Cl2 O2 S2
• SMILES: ClC1(SSC2(Cl)C(C(=O)C2(C)C)(C)C)C(C(=O)C1(C)C)(C)C
• Title of publication: Four bis(1-chloro-2,2,4,4-tetramethyl-3-oxocyclobutan-1-yl)oligosulfanes
• Authors of publication: Linden, Anthony; Majchrzak, Agnieszka; Cavegn, Jovita; Mloston, Grzegorz; Heimgartner, Heinz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o480 - o484
• a: 6.7379 ± 0.0001 Å
• b: 26.7454 ± 0.0004 Å
• c: 10.6473 ± 0.0002 Å
• α: 90°
• β: 105.429 ± 0.0006°
• γ: 90°
• Cell volume: 1849.58 ± 0.05 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes