Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233708
Preview
| Coordinates | 2233708.cif |
|---|---|
| Structure factors | 2233708.hkl |
| Original IUCr paper | HTML |
| Common name | Beta-alanine lithium sulphate monohydrate |
|---|---|
| Chemical name | Poly[μ~3~-β-alanine-aqua-μ~4~-sulfato-dilithium] |
| Formula | C3 H9 Li2 N O7 S |
| Calculated formula | C3 H9 Li2 N O7 S |
| SMILES | [Li]12OS(=O)(=O)[O]3[Li]([OH2])[O]=C(CC[NH3+])[O]4[Li]53[O]=S3(=O)O[Li]67[O]=S(O5)(=O)[O]5[Li]4([OH2])[O]=C(CC[NH3+])O[Li]5OS(=O)(=O)[O]6[Li]([OH2])[O]=C(CC[NH3+])[O]7[Li](OC(=[O]2)CC[NH3+])([O]13)[OH2] |
| Title of publication | Poly[μ~3~-β-alanine-aqua-μ~4~-sulfato-dilithium] |
| Authors of publication | Sweetlin, M. Daniel; Eapen, Shibu M.; Perumal, S.; Ramalingom, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | m206 - m207 |
| a | 5.1093 ± 0.0004 Å |
| b | 9.2367 ± 0.0008 Å |
| c | 9.6769 ± 0.0008 Å |
| α | 68.725 ± 0.003° |
| β | 82.576 ± 0.003° |
| γ | 89.045 ± 0.003° |
| Cell volume | 421.77 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0439 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181259 (current) | 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 2/23/37. |
2233708.cif 2233708.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233708.cif 2233708.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233708.cif 2233708.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. | 2233708.cif 2233708.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233708.cif 2233708.hkl |
| 38522 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233708 via cif-deposit CGI script. |
2233708.cif |
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.