Information card for entry 9007889

Structure parameters

• Chemical name: carbon dioxide
• Formula: C O2
• Calculated formula: C O2
• SMILES: O=C=O
• Title of publication: Carbon dioxide at 1.0 GPa
• Authors of publication: Downs, R. T.; Somayazulu, M. S.
• Journal of publication: Acta Crystallographica, Section C: Crystal Structure Communications
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 897 - 898
• a: 5.4942 ± 0.0002 Å
• b: 5.4942 ± 0.0002 Å
• c: 5.4942 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 165.85 ± 0.02 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 1000000 ± 5000 kPa
• Number of distinct elements: 2
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.018
• Goodness-of-fit parameter for significantly intense reflections: 1.28
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 2007414
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No