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Information card for entry 4504100
Preview
| Coordinates | 4504100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | benzene-1,3,5-triphosphonic acid |
|---|---|
| Chemical name | benzene-1,3,5-triphosphonic acid |
| Formula | C6 H9 O9 P3 |
| Calculated formula | C6 H9 O9 P3 |
| SMILES | P(=O)(O)(O)c1cc(P(=O)(O)O)cc(P(=O)(O)O)c1 |
| Title of publication | A Supramolecular Ladderlike Structure Formed by the Auto-Assembly of Benzene-1,3,5-triphosphonic Acid |
| Authors of publication | Hix, Gary B.; Caignaert, Vincent; Rueff, Jean-Michel; Le Pluart, Loïc; Warren, John E.; Jaffrès, Paul-Alain |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 2 |
| Pages of publication | 208 |
| a | 7.631 ± 0.002 Å |
| b | 9.3667 ± 0.0013 Å |
| c | 9.5372 ± 0.0013 Å |
| α | 110.347 ± 0.002° |
| β | 102.058 ± 0.003° |
| γ | 109.887 ± 0.003° |
| Cell volume | 558.13 ± 0.18 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0702 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1269 |
| Weighted residual factors for all reflections included in the refinement | 0.1373 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.6904 Å |
| Diffraction radiation type | synchrotron |
| 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. |
4504100.cif |
| 179576 | 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 4/50/41. |
4504100.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4504100.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504100.cif |
| 44919 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504100 via cif-deposit CGI script. |
4504100.cif |
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Users of the data should acknowledge the original authors of the
structural data.