Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234192
Preview
| Coordinates | 2234192.cif |
|---|---|
| Structure factors | 2234192.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aquachlorido(3,5-dinitro-2-oxidobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^2^)(1,10- phenanthroline-κ^2^<i>N</i>,<i>N</i>')chromium(III) |
|---|---|
| Formula | C19 H12 Cl Cr N4 O8 |
| Calculated formula | C19 H12 Cl Cr N4 O8 |
| SMILES | [Cr]12(Cl)([n]3cccc4c3c3c(cc4)ccc[n]13)(OC(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)O2)[OH2] |
| Title of publication | Aquachlorido(3,5-dinitro-2-oxidobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^2^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')chromium(III) |
| Authors of publication | Meng, Zhao-Hui; Lian, Hui; Zhang, Shu-Shen; Feng, Yu-Quan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | m388 |
| a | 13.868 ± 0.007 Å |
| b | 16.158 ± 0.008 Å |
| c | 9.348 ± 0.005 Å |
| α | 90° |
| β | 105.947 ± 0.009° |
| γ | 90° |
| Cell volume | 2014.1 ± 1.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.107 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1342 |
| Weighted residual factors for all reflections included in the refinement | 0.1609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181263 (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 2/23/41. |
2234192.cif 2234192.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. |
2234192.cif 2234192.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234192.cif 2234192.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. | 2234192.cif 2234192.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234192.cif 2234192.hkl |
| 55456 | 2012-05-05 | cif/ Adding structures of 2234192 via cif-deposit CGI script. |
2234192.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.