Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2226696
Preview
| Coordinates | 2226696.cif |
|---|---|
| Structure factors | 2226696.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(4-aminobenzenesulfonato)triaquabis(1,10-phenanthroline)neodymium(III) nitrate tetrahydrate |
|---|---|
| Formula | C36 H42 N7 Nd O16 S2 |
| Calculated formula | C36 H42 N7 Nd O16 S2 |
| SMILES | c1(ccc(cc1)N)S(=O)(=O)O[Nd]12([n]3cccc4ccc5c(c34)[n]1ccc5)([n]1cccc3ccc4ccc[n]2c4c13)(OS(=O)(=O)c1ccc(cc1)N)([OH2])([OH2])[OH2].N(=O)(=O)[O-].O.O.O.O |
| Title of publication | Bis(4-aminobenzenesulfonato)triaquabis(1,10-phenanthroline)neodymium(III) nitrate tetrahydrate |
| Authors of publication | Ma, Peng; Huang, Miao-Ling; Chen, Kai-Han |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | m833 |
| a | 17.499 ± 0.0018 Å |
| b | 14.2788 ± 0.0015 Å |
| c | 16.7045 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4173.9 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0324 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.0623 |
| Weighted residual factors for all reflections included in the refinement | 0.0656 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.207 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181187 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/66. |
2226696.cif 2226696.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226696.cif 2226696.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226696.cif 2226696.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. | 2226696.cif 2226696.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226696.cif 2226696.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226696.cif 2226696.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226696.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.