Information card for entry 1512248

Structure parameters

• Formula: C O2
• Calculated formula: C1.0005 O1.9995
• SMILES: O=C=O
• Title of publication: Structure of Carbon Dioxide Phase IV: Breakdown of the Intermediate Bonding State Scenario
• Authors of publication: Datchi, Frédéric; Giordano, Valentina M.; Munsch, Pascal; Saitta, A. Marco
• Journal of publication: Physical Review Letters
• Year of publication: 2009
• Journal volume: 103
• Journal issue: 18
• Pages of publication: 185701
• a: 8.6283 ± 0.0016 Å
• b: 8.6283 ± 0.0016 Å
• c: 10.604 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 683.7 ± 0.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Ambient diffracton pressure: 15000000 kPa
• Number of distinct elements: 2
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for all reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections included in the refinement: 0.0396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1682
• Diffraction radiation wavelength: 0.41431 Å
• Diffraction radiation type: ?l_a
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No