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Information card for entry 4509867
Preview
| Coordinates | 4509867.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | aqua-1-hydroxy-1,1-di(dihydrogenphosphonato)ethane-calcium hemipentahydrate |
|---|---|
| Formula | C2 Ca O10.5 P2 |
| Calculated formula | C2 Ca O10.5 P2 |
| SMILES | C(C)(O)(P(=O)([O-])O)P(=O)([O-])O.[Ca][OH2].O.O.O |
| Title of publication | Discovery of New Calcium Etidronates Employing Ultrasound Adapted High-Throughput Methods |
| Authors of publication | Niekiel, Felicitas; Stock, Norbert |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 2 |
| Pages of publication | 599 |
| a | 5.7626 ± 0.0002 Å |
| b | 9.672 ± 0.0005 Å |
| c | 10.8216 ± 0.0004 Å |
| α | 76.15 ± 0.003° |
| β | 87.995 ± 0.004° |
| γ | 72.813 ± 0.004° |
| Cell volume | 559.05 ± 0.04 Å3 |
| Ambient diffraction temperature | 77 K |
| Ambient diffracton pressure | 1013 kPa |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.825986 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4509867.cif |
| 104099 | 2014-03-10 | cif/ Adding structures of 4509867, 4509868 via cif-deposit CGI script. |
4509867.cif |
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Users of the data should acknowledge the original authors of the
structural data.