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Information card for entry 2231347
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| Coordinates | 2231347.cif |
|---|---|
| Structure factors | 2231347.hkl |
| Original IUCr paper | HTML |
| Common name | cesium 4-nitroanthranilate monohydrate |
|---|---|
| Chemical name | Poly[di-μ-aqua-bis(μ-2-amino-4-nitrobenzoato)dicaesium] |
| Formula | C7 H7 Cs N2 O5 |
| Calculated formula | C7 H7 Cs N2 O5 |
| SMILES | [Cs+].O.O=C([O-])c1c(N)cc(N(=O)=O)cc1 |
| Title of publication | Poly[di-μ-aqua-bis(μ-2-amino-4-nitrobenzoato)dicaesium] |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1047 - m1048 |
| a | 15.3615 ± 0.0003 Å |
| b | 6.9573 ± 0.0002 Å |
| c | 18.3714 ± 0.0004 Å |
| α | 90° |
| β | 97.903 ± 0.002° |
| γ | 90° |
| Cell volume | 1944.79 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0236 |
| Weighted residual factors for significantly intense reflections | 0.0472 |
| Weighted residual factors for all reflections included in the refinement | 0.0486 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223448 (current) | 2019-11-07 | cif/2 Fixing Z values and formulae |
2231347.cif 2231347.hkl |
| 181235 | 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 2/23/13. |
2231347.cif 2231347.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. |
2231347.cif 2231347.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231347.cif 2231347.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. | 2231347.cif 2231347.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231347.cif 2231347.hkl |
| 27264 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231347 via cif-deposit CGI script. |
2231347.cif |
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Users of the data should acknowledge the original authors of the
structural data.