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Information card for entry 4501806
Preview
| Coordinates | 4501806.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H13 N O7 |
|---|---|
| Calculated formula | C13 H13 N O7 |
| SMILES | c1cc(cc[nH+]1)C(=O)[O-].c1(cc(c(cc1)O)O)C(=O)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 | 13.4707 ± 0.0005 Å |
| b | 6.971 ± 0.0002 Å |
| c | 14.6869 ± 0.0005 Å |
| α | 90° |
| β | 95.775 ± 0.002° |
| γ | 90° |
| Cell volume | 1372.16 ± 0.08 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0574 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
4501806.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. |
4501806.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501806.cif |
| 36120 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501806 via cif-deposit CGI script. |
4501806.cif |
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