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Information card for entry 4502544
Preview
| Coordinates | 4502544.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H22 N4 O11 |
|---|---|
| Calculated formula | C22 H22 N4 O11 |
| SMILES | Cn1cnc2c1C(=O)NC(=O)N2C.c1(cc(cc2c1c(=O)c(c(c1ccc(c(c1)O)O)o2)O)O)O.O.O |
| Title of publication | Structure−Stability Relationships in Cocrystal Hydrates: Does the Promiscuity of Water Make Crystalline Hydrates the Nemesis of Crystal Engineering? |
| Authors of publication | Clarke, Heather D.; Arora, Kapildev K.; Bass, Heather; Kavuru, Padmini; Ong, Tien Teng; Pujari, Twarita; Wojtas, Lukasz; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 5 |
| Pages of publication | 2152 |
| a | 7.0113 ± 0.0003 Å |
| b | 11.2981 ± 0.0004 Å |
| c | 14.9611 ± 0.0006 Å |
| α | 106.545 ± 0.002° |
| β | 101.826 ± 0.003° |
| γ | 94.794 ± 0.003° |
| Cell volume | 1099.15 ± 0.08 Å3 |
| Cell temperature | 95 ± 2 K |
| Ambient diffraction temperature | 95 ± 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 | 0.0568 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179556 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/25. |
4502544.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502544.cif |
| 36468 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502544 via cif-deposit CGI script. |
4502544.cif |
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Users of the data should acknowledge the original authors of the
structural data.