Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235618
Preview
| Coordinates | 2235618.cif |
|---|---|
| Structure factors | 2235618.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(Aminocarbonyl)pyridinium diaquabis(pyridine-2,6-dicarboxylato)bismuthate(III) monohydrate |
|---|---|
| Formula | C20 H19 Bi N4 O12 |
| Calculated formula | C20 H19 Bi N4 O12 |
| SMILES | [Bi]1234(OC(=O)c5[n]3c(ccc5)C(O1)=O)(OC(=O)c1[n]4c(C(=O)O2)ccc1)([OH2])[OH2].O=C(N)c1c[nH+]ccc1.O |
| Title of publication | 3-(Aminocarbonyl)pyridinium diaqua-bis(pyridine-2,6-dicarboxylato)bismuthate(III) monohydrate |
| Authors of publication | Soleimannejad, Janet; Gholizadeh, Samira |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m952 - m953 |
| a | 8.7702 ± 0.0006 Å |
| b | 10.7954 ± 0.0007 Å |
| c | 11.9203 ± 0.0008 Å |
| α | 80.409 ± 0.003° |
| β | 80.952 ± 0.003° |
| γ | 81.73 ± 0.003° |
| Cell volume | 1090.92 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0423 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181278 (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 2/23/56. |
2235618.cif 2235618.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. |
2235618.cif 2235618.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235618.cif 2235618.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. | 2235618.cif 2235618.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235618.cif 2235618.hkl |
| 64091 | 2012-08-11 | cif/ Adding structures of 2235618 via cif-deposit CGI script. |
2235618.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.