Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234862
Preview
| Coordinates | 2234862.cif |
|---|---|
| Structure factors | 2234862.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(3-aminopropan-1-aminium) naphthalene-1,5-disulfonate dihydrate |
|---|---|
| Formula | C16 H32 N4 O8 S2 |
| Calculated formula | C16 H32 N4 O8 S2 |
| SMILES | c1(S(=O)(=O)[O-])cccc2c(cccc12)S(=O)(=O)[O-].C(N)CC[NH3+].O.C(CC[NH3+])N.O |
| Title of publication | Bis(3-aminopropan-1-aminium) naphthalene-1,5-disulfonate dihydrate |
| Authors of publication | Gao, Shan; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1575 |
| a | 8.0913 ± 0.0016 Å |
| b | 8.1917 ± 0.0016 Å |
| c | 9.8062 ± 0.0018 Å |
| α | 71.182 ± 0.005° |
| β | 65.95 ± 0.005° |
| γ | 79.945 ± 0.005° |
| Cell volume | 561.12 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0487 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1267 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181270 (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 2/23/48. |
2234862.cif 2234862.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. |
2234862.cif 2234862.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234862.cif 2234862.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. | 2234862.cif 2234862.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234862.cif 2234862.hkl |
| 60368 | 2012-06-14 | cif/ Adding structures of 2234862 via cif-deposit CGI script. |
2234862.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.