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Information card for entry 2231171
Preview
| Coordinates | 2231171.cif |
|---|---|
| Structure factors | 2231171.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>R</i>)-Methyl {[(2-carboxybicyclo[2.2.2]octan-1-yl)ammonio]methyl}phosphonate dichloromethane 0.25-solvate |
|---|---|
| Formula | C11.25 H20.5 Cl0.5 N O5 P |
| Calculated formula | C11.25 H20.5 Cl0.5 N O5 P |
| Title of publication | (<i>R</i>)-Methyl {[(2-carboxybicyclo[2.2.2]octan-1-yl)ammonio]methyl}phosphonate dichloromethane 0.25-solvate |
| Authors of publication | Todorov, Petar; Calmes, Monique; Shivachev, Boris L.; Nikolova, Rosica P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2152 - o2153 |
| a | 9.352 ± 0.0002 Å |
| b | 12.7553 ± 0.0003 Å |
| c | 24.1148 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2876.6 ± 0.13 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0998 |
| Residual factor for significantly intense reflections | 0.0704 |
| Weighted residual factors for significantly intense reflections | 0.181 |
| Weighted residual factors for all reflections included in the refinement | 0.2046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231171.cif 2231171.hkl |
| 181233 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/11. |
2231171.cif 2231171.hkl |
| 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. |
2231171.cif 2231171.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231171.cif 2231171.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231171.cif 2231171.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231171.cif 2231171.hkl |
| 27079 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231171 via cif-deposit CGI script. |
2231171.cif |
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Users of the data should acknowledge the original authors of the
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