Information card for entry 1506829

Structure parameters

• Chemical name: carbon disulfide
• Formula: C S2
• Calculated formula: C S2
• SMILES: S=C=S
• Title of publication: Compression of Intermolecular Interactions in CS2Crystal
• Authors of publication: Dziubek, Kamil F.; Katrusiak, Andrzej
• Journal of publication: The Journal of Physical Chemistry B
• Year of publication: 2004
• Journal volume: 108
• Journal issue: 50
• Pages of publication: 19089
• a: 6.0381 ± 0.0034 Å
• b: 5.351 ± 0.0012 Å
• c: 8.359 ± 0.0056 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 270.1 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 2
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No