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Information card for entry 7205646
Preview
| Coordinates | 7205646.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 3,4 lutidinium pamoate NMP solvate |
|---|---|
| Formula | C28 H24.5 N O7 |
| Calculated formula | C28 H24.5 N O7 |
| SMILES | O=C1N(CCC1)C.Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C(=O)O)C(=O)O |
| Title of publication | Solvate formation in lutidinium pamoate salts: a systematic study |
| Authors of publication | Wahl, Helene; Haynes, Delia A.; le Roex, Tanya |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 2227 |
| a | 7.6795 ± 0.0014 Å |
| b | 10.384 ± 0.002 Å |
| c | 20.335 ± 0.004 Å |
| α | 88.829 ± 0.002° |
| β | 83.31 ± 0.002° |
| γ | 74.932 ± 0.002° |
| Cell volume | 1555.1 ± 0.5 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 | 0.0537 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1325 |
| Weighted residual factors for all reflections included in the refinement | 0.1384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205646.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7205646.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205646.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205646.cif |
| 20979 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205637, 7205638, 7205639, 7205640, 7205641, 7205642, 7205643, 7205644, 7205645, 7205646, 7205647, 7205648, 7205649, 7205650, 7205651, 7205652 via cif-deposit CGI script. |
7205646.cif |
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Users of the data should acknowledge the original authors of the
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