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Information card for entry 2235952
Preview
| Coordinates | 2235952.cif |
|---|---|
| Structure factors | 2235952.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetramethyl anthracene-2,3,6,7-tetracarboxylate– tetramethyl 9,10-dihydro-9,10-dioxoanthracene-2,3,6,7-tetracarboxylate (1/1) |
|---|---|
| Formula | C44 H34 O18 |
| Calculated formula | C44 H34 O18 |
| SMILES | COC(=O)c1cc2C(=O)c3cc(C(=O)OC)c(cc3C(=O)c2cc1C(=O)OC)C(=O)OC.COC(=O)c1cc2cc3cc(C(=O)OC)c(cc3cc2cc1C(=O)OC)C(=O)OC |
| Title of publication | Tetramethyl anthracene-2,3,6,7-tetracarboxylate–tetramethyl 9,10-dihydro-9,10-dioxoanthracene-2,3,6,7-tetracarboxylate (1/1) |
| Authors of publication | Drake, Brenton L.; Morris, J. Larry; McLaughlin, Mark L.; Fronczek, Frank R.; Watkins, Steven F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2540 - o2541 |
| a | 8.211 ± 0.0003 Å |
| b | 9.5965 ± 0.0003 Å |
| c | 12.0886 ± 0.0005 Å |
| α | 86.281 ± 0.002° |
| β | 81.514 ± 0.002° |
| γ | 81.705 ± 0.002° |
| Cell volume | 931.33 ± 0.06 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Cell measurement pressure | 101.3 kPa |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for all reflections included in the refinement | 0.1538 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235952.cif 2235952.hkl |
| 181281 | 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 2/23/59. |
2235952.cif 2235952.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. |
2235952.cif 2235952.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235952.cif 2235952.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. | 2235952.cif 2235952.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235952.cif 2235952.hkl |
| 66035 | 2012-09-06 | cif/ Adding structures of 2235952 via cif-deposit CGI script. |
2235952.cif |
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