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Information card for entry 2227345
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| Coordinates | 2227345.cif |
|---|---|
| Structure factors | 2227345.hkl |
| Original IUCr paper | HTML |
| Chemical name | Trimethyl-3-methoxy-4-oxo-5-triphenylphosphoranylidenecyclopent-1-ene- 1,2,3-tricarboxylate |
|---|---|
| Formula | C30 H27 O8 P |
| Calculated formula | C30 H27 O8 P |
| SMILES | P(=C1C(=O)C(OC)(C(=C1C(=O)OC)C(=O)OC)C(=O)OC)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Trimethyl-3-methoxy-4-oxo-5-triphenylphosphoranylidenecyclopent-1-ene-1,2,3-tricarboxylate |
| Authors of publication | Krawczyk, Krzysztof K.; Wojtasiewicz, Krystyna; Maurin, Jan K.; Gronowska, Ewa; Czarnocki, Zbigniew |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2792 |
| a | 10.922 ± 0.0001 Å |
| b | 15.1215 ± 0.0001 Å |
| c | 16.7423 ± 0.0001 Å |
| α | 90° |
| β | 92.145 ± 0.001° |
| γ | 90° |
| Cell volume | 2763.17 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0667 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1294 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181194 (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 2/22/73. |
2227345.cif 2227345.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. |
2227345.cif 2227345.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227345.cif 2227345.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. | 2227345.cif 2227345.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227345.cif 2227345.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227345.cif 2227345.hkl |
| 4382 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227345 via cif-deposit CGI script. |
2227345.cif |
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Users of the data should acknowledge the original authors of the
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