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Information card for entry 4500729
Preview
| Coordinates | 4500729.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | (m-hydroxybenzoic acid).bis(triphenylphosphine) |
|---|---|
| Formula | C43 H36 O5 P2 |
| Calculated formula | C43 H36 O5 P2 |
| SMILES | c1(cc(ccc1)O)C(=O)O.c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1.c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1 |
| Title of publication | An Investigation of the Hydrogen-Bond Preferences and Co-crystallization Behavior of Three Didonor Compounds. |
| Authors of publication | Lemmerer, Andreas; Adsmond, Daniel A.; Bernstein, Joel |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 5 |
| Pages of publication | 2011 |
| a | 11.6 ± 0.001 Å |
| b | 13.569 ± 0.0012 Å |
| c | 23.303 ± 0.002 Å |
| α | 90° |
| β | 90.567 ± 0.002° |
| γ | 90° |
| Cell volume | 3667.7 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1598 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.1579 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.871 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4500729.cif |
| 179538 | 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 4/50/07. |
4500729.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500729.cif |
| 34612 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500729, 4500730, 4500731 via cif-deposit CGI script. |
4500729.cif |
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Users of the data should acknowledge the original authors of the
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