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Information card for entry 1512248
Preview
Coordinates | 1512248.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C O2 |
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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.