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Information card for entry 4309386
Preview
| Coordinates | 4309386.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H28 N4 Ni O13 |
|---|---|
| Calculated formula | C26 H28 N4 Ni O13 |
| SMILES | [Ni]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(C(=O)O2)ccc1.O.O.O.O.O.[nH+]1ccc(cc1)/C=C/c1cc[nH+]cc1 |
| Title of publication | Metal–Organic Framework H-Bonded Like a Polycatenane: Coexistence of Acyclic Water Trimer and Nonamer |
| Authors of publication | Ghosh, Sujit K.; Bharadwaj, Parimal K. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Journal issue | 16 |
| Pages of publication | 5553 - 5555 |
| a | 24.73 ± 0.005 Å |
| b | 19.895 ± 0.002 Å |
| c | 17.257 ± 0.004 Å |
| α | 90° |
| β | 104.832 ± 0.005° |
| γ | 90° |
| Cell volume | 8208 ± 3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0576 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4309386.cif |
| 210299 | 2018-09-01 | cif/4/ Updating bibliography in entries 4309386, 4340376. Marking entry 4340376 as a duplicate of entry 4309386. |
4309386.cif |
| 179131 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/93. |
4309386.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309386.cif |
| 56237 | 2012-05-09 | smi/4 Adding miscelaneous SMILES in subdir 4 |
4309386.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309386.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309386.cif |
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