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Information card for entry 2232498
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| Coordinates | 2232498.cif |
|---|---|
| Structure factors | 2232498.hkl |
| Original IUCr paper | HTML |
| Common name | rubidium <i>trans</i>-2-nitrocinnamate 1.5 hydrate |
|---|---|
| Chemical name | Poly[tetra-μ-aqua-diaquatetrakis[μ-(<i>E</i>)-2-nitrocinnamato]tetrarubidium] |
| Formula | C9 H9 N O5.5 Rb |
| Calculated formula | C9 H9 N O5.5 Rb |
| SMILES | [Rb+].O.O.O=C([O-])/C=C/c1c(N(=O)=O)cccc1 |
| Title of publication | Poly[tetra-μ-aqua-diaquatetrakis[μ-(<i>E</i>)-2-nitrocinnamato]tetrarubidium] |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1594 - m1595 |
| a | 7.02312 ± 0.00014 Å |
| b | 7.77072 ± 0.00015 Å |
| c | 41.1902 ± 0.0008 Å |
| α | 89.5447 ± 0.0015° |
| β | 88.6733 ± 0.0016° |
| γ | 84.8679 ± 0.0016° |
| Cell volume | 2238.29 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0641 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0603 |
| Weighted residual factors for all reflections included in the refinement | 0.0641 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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 |
2232498.cif 2232498.hkl |
| 181246 | 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 2/23/24. |
2232498.cif 2232498.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. |
2232498.cif 2232498.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232498.cif 2232498.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. | 2232498.cif 2232498.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232498.cif 2232498.hkl |
| 31170 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232498 via cif-deposit CGI script. |
2232498.cif |
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Users of the data should acknowledge the original authors of the
structural data.