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Information card for entry 4510989
Preview
| Coordinates | 4510989.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H14 N O8.5 |
|---|---|
| Calculated formula | C13 H14 N O8.5 |
| SMILES | O=C(O)c1cc(O)c(O)c(O)c1.O=C([O-])c1c[nH+]ccc1.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 | 11.742 ± 0.005 Å |
| b | 11.756 ± 0.005 Å |
| c | 12.399 ± 0.005 Å |
| α | 92.628 ± 0.009° |
| β | 115.898 ± 0.008° |
| γ | 115.57 ± 0.009° |
| Cell volume | 1329.7 ± 1 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 | 0.0938 |
| Residual factor for significantly intense reflections | 0.0688 |
| Weighted residual factors for significantly intense reflections | 0.1766 |
| Weighted residual factors for all reflections included in the refinement | 0.195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 4501803 |
| 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. |
4510989.cif |
| 179656 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/09. |
4510989.cif |
| 169888 | 2015-10-30 | cif/4 Fixing Z values and formulae |
4510989.cif |
| 114467 | 2014-05-24 | cif/ Adding structures of 4510989 via cif-deposit CGI script. |
4510989.cif |
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Users of the data should acknowledge the original authors of the
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