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Information card for entry 4501800
Preview
| Coordinates | 4501800.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H13 N O10 |
|---|---|
| Calculated formula | C17 H13 N O10 |
| SMILES | C[NH2+]CC(=O)[O-].C1(=O)c2c3c4c(C(=O)Oc3c(c(c2)O)O)cc(c(c4O1)O)O |
| Title of publication | Hierarchy of Supramolecular Synthons: Persistent Hydrogen Bonds Between Carboxylates and Weakly Acidic Hydroxyl Moieties in Cocrystals of Zwitterions |
| Authors of publication | Kavuru, Padmini; Aboarayes, Dalia; Arora, Kapildev K.; Clarke, Heather D.; Kennedy, Alyssa; Marshall, Lissette; Ong, Tien Teng; Perman, Jason; Pujari, Twarita; Wojtas, Łukasz; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 8 |
| Pages of publication | 3568 - 3584 |
| a | 7.6115 ± 0.0002 Å |
| b | 9.4592 ± 0.0002 Å |
| c | 11.5037 ± 0.0003 Å |
| α | 105.294 ± 0.002° |
| β | 109.068 ± 0.002° |
| γ | 91.848 ± 0.002° |
| Cell volume | 748.69 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0681 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1032 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211085 (current) | 2018-09-20 | cif/4/ Updating bibliography in entries 4501792-4501807, 4510988-4510989. Marking entries 4510988-4510989 as duplicates of entries 4501801, 4501803. |
4501800.cif |
| 179549 | 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 4/50/18. |
4501800.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501800.cif |
| 36114 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501800 via cif-deposit CGI script. |
4501800.cif |
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