Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240293
Preview
| Coordinates | 2240293.cif |
|---|---|
| Structure factors | 2240293.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(2-Hydroxy-2-phosphonato-2-phosphonoethyl)imidazo[1,2-<i>a</i>]pyridin-1-ium monohydrate |
|---|---|
| Formula | C9 H14 N2 O8 P2 |
| Calculated formula | C9 H14 N2 O8 P2 |
| SMILES | P(=O)([O-])(O)C(P(=O)(O)O)(O)Cc1n2c([nH+]c1)cccc2.O |
| Title of publication | Crystal structure of zwitterionic 3-(2-hydroxy-2-phosphonato-2-phosphonoethyl)imidazo[1,2-<i>a</i>]pyridin-1-ium monohydrate (minodronic acid monohydrate): a redetermination |
| Authors of publication | Airoldi, Annalisa; Bettoni, Piergiorgio; Donnola, Monica; Calestani, Gianluca; Rizzoli, Corrado |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | 51 - 54 |
| a | 7.3668 ± 0.0011 Å |
| b | 8.9833 ± 0.0012 Å |
| c | 9.9733 ± 0.0018 Å |
| α | 75.0136 ± 0.0017° |
| β | 77.2716 ± 0.0017° |
| γ | 88.5706 ± 0.0018° |
| Cell volume | 621.54 ± 0.17 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0415 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0969 |
| Weighted residual factors for all reflections included in the refinement | 0.1007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240293.cif 2240293.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240293.cif 2240293.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240293.cif 2240293.hkl |
| 128723 | 2014-12-14 | cif/ hkl/ Adding structures of 2240293 via cif-deposit CGI script. |
2240293.cif 2240293.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.