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Information card for entry 4502511
Preview
| Coordinates | 4502511.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H30 N8 O5 |
|---|---|
| Calculated formula | C17 H30 N8 O5 |
| SMILES | C(Cn1cncc1)(Cn1cncc1)(Cn1ccnc1)Cn1ccnc1.O.O.O.O.O |
| Title of publication | Effect of Anions on the Self-Assembly of Cd(II)-Containing Coordination Polymers Based on a Novel Flexible Tetrakis(imidazole) Ligand |
| Authors of publication | Bai, Hong-Ye; Ma, Jian-Fang; Yang, Jin; Liu, Ying-Ying; Hua-Wu,; Ma, Ji-Cheng |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 2 |
| Pages of publication | 995 |
| a | 8.9788 ± 0.0004 Å |
| b | 26.4168 ± 0.0012 Å |
| c | 9.2739 ± 0.0004 Å |
| α | 90° |
| β | 95.082 ± 0.004° |
| γ | 90° |
| Cell volume | 2191.04 ± 0.17 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0929 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0572 |
| Weighted residual factors for all reflections included in the refinement | 0.0615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4502511.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4502511.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502511.cif |
| 36450 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502511, 4502512, 4502513, 4502514, 4502515, 4502516, 4502517, 4502518, 4502519, 4502520, 4502521, 4502522, 4502523, 4502524 via cif-deposit CGI script. |
4502511.cif |
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Users of the data should acknowledge the original authors of the
structural data.