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Information card for entry 1512248
Preview
| Coordinates | 1512248.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209050 (current) | 2018-07-16 | cif/1/51/ Updating bibliography in entries 1512248, 1517802, 1517803. |
1512248.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1512248.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1512248.cif |
| 88482 | 2013-09-19 | cif/ Updating files of 1512248 Original log message: The title has been changed to include pressure and temperature conditions of data collection. |
1512248.cif |
| 88481 | 2013-09-19 | cif/ Adding structures of 1512248 via cif-deposit CGI script. |
1512248.cif |
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Users of the data should acknowledge the original authors of the
structural data.