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Information card for entry 2107462
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| Coordinates | 2107462.cif |
|---|---|
| Structure factors | 2107462.hkl |
| Original IUCr paper | HTML |
| Common name | Calcium Pyrophosphate Dihydrate |
|---|---|
| Chemical name | Calcium Pyrophosphate Dihydrate |
| Formula | Ca2 H4 O9 P2 |
| Calculated formula | Ca2 H4 O9 P2 |
| SMILES | [Ca+2].[Ca+2].[O-]P(=O)([O-])OP(=O)([O-])[O-].O.O |
| Title of publication | Crystal structure of monoclinic calcium pyrophosphate dihydrate (m-CPPD) involved in inflammatory reactions and osteoarthritis |
| Authors of publication | Gras, Pierre; Rey, Christian; André, Gilles; Charvillat, Cédric; Sarda, Stéphanie; Combes, Christèle |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 96 - 101 |
| a | 12.60842 ± 0.00004 Å |
| b | 9.24278 ± 0.00004 Å |
| c | 6.74885 ± 0.00002 Å |
| α | 90° |
| β | 104.992 ± 0.0003° |
| γ | 90° |
| Cell volume | 759.721 ± 0.005 Å3 |
| Cell temperature | 291 K |
| Ambient diffraction temperature | 291 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor R(I) for significantly intense reflections | 5.0528 |
| Goodness-of-fit parameter for all reflections | 2.5703 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 0.72442 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213073 (current) | 2019-01-15 | cif/ hkl/ Updating files of 2107462 Original log message: Adding Fobs data. |
2107462.cif 2107462.hkl |
| 176606 | 2016-02-17 | cif/ Updating files of 2107462, 2107463 Original log message: Adding full bibliography for 2107462--2107463.cif. |
2107462.cif |
| 176555 | 2016-02-17 | cif/ Updating files of 2107462, 2107463 Original log message: Adding full bibliography for 2107462--2107463.cif. |
2107462.cif |
| 175330 | 2016-01-31 | cif/ hkl/ Adding structures of 2107462, 2107463 via cif-deposit CGI script. |
2107462.cif |
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Users of the data should acknowledge the original authors of the
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