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Information card for entry 7200491
Preview
| Coordinates | 7200491.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H22 N2 O6 |
|---|---|
| Calculated formula | C18 H22 N2 O6 |
| Title of publication | Hydrogen-bond network in isomeric phenylenedipropynoic acids and their DABCO salts. Water mediated helical hydrogen bond motifs |
| Authors of publication | Saravanakumar, Rajendran; Varghese, Babu; Sankararaman, Sethuraman |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 2 |
| Pages of publication | 337 - 346 |
| a | 8.5222 ± 0.0004 Å |
| b | 9.1871 ± 0.0005 Å |
| c | 23.073 ± 0.0011 Å |
| α | 90° |
| β | 97.067 ± 0.002° |
| γ | 90° |
| Cell volume | 1792.76 ± 0.15 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 | 0.0961 |
| Residual factor for significantly intense reflections | 0.0765 |
| Weighted residual factors for significantly intense reflections | 0.2051 |
| Weighted residual factors for all reflections included in the refinement | 0.2269 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7200491.cif |
| 218424 | 2019-09-18 | cif/7/20/04/ Replaced the incorrect bibliographical reference to the original publication with a proper one in entries 7200490-7200494. |
7200491.cif |
| 180335 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/04. |
7200491.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200491.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200491.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200491.cif |
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