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Information card for entry 4501752
Preview
| Coordinates | 4501752.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H28 N8 O15 Zn |
|---|---|
| Calculated formula | C22 H28 N8 O15 Zn |
| SMILES | C1(=O)c2cccc3C(=O)O[Zn]45([n]23)([n]2c(C(=O)O4)cccc2C(=O)O5)O1.c1(cc[nH+]c(=O)[nH]1)N.c1cc([nH+]c(=O)[nH]1)N.O.O.O.O.O |
| Title of publication | Protonated Adenine and Cytosine Ribbons Stabilized by Dipicolinato Metal Frameworks |
| Authors of publication | Das, Babulal; Baruah, Jubaraj B. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 7 |
| Pages of publication | 3242 |
| a | 9.4076 ± 0.0003 Å |
| b | 11.8945 ± 0.0005 Å |
| c | 13.4682 ± 0.0005 Å |
| α | 77.712 ± 0.002° |
| β | 84.142 ± 0.002° |
| γ | 82.466 ± 0.002° |
| Cell volume | 1455.55 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0376 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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. |
4501752.cif |
| 179548 | 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 4/50/17. |
4501752.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501752.cif |
| 36084 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501752 via cif-deposit CGI script. |
4501752.cif |
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