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Information card for entry 4512498
Preview
| Coordinates | 4512498.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | ebdc |
|---|---|
| Formula | C10 H8 O5 |
| Calculated formula | C10 H8 O5 |
| SMILES | O=C(O)c1cc(cc(C(=O)O)c1)C#C.O |
| Title of publication | Role of Ethynyl-Derived Weak Hydrogen-Bond Interactions in the Supramolecular Structures of 1D, 2D, and 3D Coordination Polymers Containing 5-Ethynyl-1,3-benzenedicarboxylate |
| Authors of publication | Knichal, Jane V.; Gee, William J.; Burrows, Andrew D.; Raithby, Paul R.; Wilson, Chick C. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 1 |
| Pages of publication | 465 |
| a | 3.6787 ± 0.0002 Å |
| b | 9.529 ± 0.0006 Å |
| c | 13.7468 ± 0.001 Å |
| α | 91.611 ± 0.005° |
| β | 92.252 ± 0.006° |
| γ | 100.278 ± 0.005° |
| Cell volume | 473.48 ± 0.05 Å3 |
| Cell temperature | 150.05 ± 0.1 K |
| Ambient diffraction temperature | 150.05 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1303 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.1396 |
| Weighted residual factors for all reflections included in the refinement | 0.1798 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.901 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179671 (current) | 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 4/51/24. |
4512498.cif |
| 130467 | 2015-02-04 | cif/ Updating files of 4512498, 4512499, 4512500, 4512501, 4512502, 4512503 Original log message: Adding full bibliography for 4512498--4512503.cif. |
4512498.cif |
| 128895 | 2014-12-21 | cif/ Adding structures of 4512498, 4512499, 4512500, 4512501, 4512502, 4512503 via cif-deposit CGI script. |
4512498.cif |
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Users of the data should acknowledge the original authors of the
structural data.