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Information card for entry 2231241
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| Coordinates | 2231241.cif |
|---|---|
| Structure factors | 2231241.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(dimethylammonium) 2,2'-(1,3,6,8-tetraoxo-2,7-diazapyrene-2,7-diyl)diacetate |
|---|---|
| Formula | C22 H24 N4 O8 |
| Calculated formula | C22 H24 N4 O8 |
| SMILES | C(=O)(CN1C(=O)c2c3c(ccc4C(=O)N(CC(=O)[O-])C(=O)c(cc2)c34)C1=O)[O-].[NH2+](C)C.[NH2+](C)C |
| Title of publication | Bis(dimethylammonium) 2,2'-(1,3,6,8-tetraoxo-2,7-diazapyrene-2,7-diyl)diacetate |
| Authors of publication | Xu, Lan-Ping; Zhao, Wen-Na; Han, Lei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1971 |
| a | 4.812 ± 0.003 Å |
| b | 8.901 ± 0.005 Å |
| c | 12.64 ± 0.007 Å |
| α | 92.361 ± 0.009° |
| β | 91.512 ± 0.006° |
| γ | 99.789 ± 0.009° |
| Cell volume | 532.7 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1102 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181234 (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 2/23/12. |
2231241.cif 2231241.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. |
2231241.cif 2231241.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231241.cif 2231241.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. | 2231241.cif 2231241.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231241.cif 2231241.hkl |
| 27155 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231241 via cif-deposit CGI script. |
2231241.cif |
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Users of the data should acknowledge the original authors of the
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