Information card for entry 2102558

Structure parameters

• Chemical name: bis(1-chloro-2,2,4,4-tetramethyl-3-oxocyclobutyl)pentasulfane
• Formula: C16 H24 Cl2 O2 S5
• Calculated formula: C16 H24 Cl2 O2 S5
• SMILES: O=C1C(C)(C)C(C1(C)C)(Cl)SSSSSC1(Cl)C(C)(C)C(=O)C1(C)C
• Title of publication: Bis(1-chloro-2,2,4,4-tetramethyl-3-oxocyclobutan-1-yl)pentasulfane: an Occupancy Modulated Structure
• Authors of publication: Rae, David; Linden, Anthony; Majchrzak, Agnieszka; Mloston, Grzegorz; Heimgartner, Heinz
• Journal of publication: Acta Crystallographica, Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: 416 - 423
• a: 11.6666 ± 0.0001 Å
• b: 8.1343 ± 0.0001 Å
• c: 23.8366 ± 0.0002 Å
• α: 90°
• β: 99.6985 ± 0.0006°
• γ: 90°
• Cell volume: 2229.75 ± 0.04 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: 0.0517
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No