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Information card for entry 4500150
Preview
| Coordinates | 4500150.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H18 Ca N2 O8 |
|---|---|
| Calculated formula | C14 H18 Ca N2 O8 |
| SMILES | c1(c(O)cc(c(c1)O)C(=O)[O-])C(=O)[O-].C(=O)N(C)C.[Ca+2].C(=O)N(C)C |
| Title of publication | Supramolecular Assembly of Calcium Metal−Organic Frameworks with Structural Transformations |
| Authors of publication | Liang, Po-Ching; Liu, Hsin-Kuan; Yeh, Chun-Ting; Lin, Chia-Her; Zima, Vítězslav |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 3 |
| Pages of publication | 699 |
| a | 17.9698 ± 0.0006 Å |
| b | 10.2569 ± 0.0003 Å |
| c | 9.665 ± 0.0003 Å |
| α | 90° |
| β | 95.204 ± 0.002° |
| γ | 90° |
| Cell volume | 1774.06 ± 0.1 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0678 |
| Residual factor for significantly intense reflections | 0.0641 |
| Weighted residual factors for significantly intense reflections | 0.1889 |
| Weighted residual factors for all reflections included in the refinement | 0.1946 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
4500150.cif |
| 179532 | 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 4/50/01. |
4500150.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500150.cif |
| 34398 | 2012-02-25 | cif/4/50/ Moving all 45001??.cif files to subdirectory 01/ where they belong. |
4500150.cif |
| 34367 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500150 via cif-deposit CGI script. |
4500150.cif |
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Users of the data should acknowledge the original authors of the
structural data.