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Information card for entry 4502458
Preview
| Coordinates | 4502458.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H48 Cd2 N4 O15 |
|---|---|
| Calculated formula | C41 H48 Cd2 N4 O15 |
| SMILES | [OH2][Cd]12([O]=C(c3ccccc3)O1)([O]=C(c1ccccc1)O2)([OH2])[N]12CN3C[N](C1)(CN(C2)C3)[Cd]12([O]=C(c3ccccc3)O2)([OH2])([OH2])[O]=C(c2ccccc2)O1.C(=O)(c1ccccc1)O.O |
| Title of publication | Self-Assembled Molecular Complexes and Coordination Polymers of CdII, Hexamine, and Monocarboxylates: Structural Analysis and Theoretical Studies of Supramolecular Interactions |
| Authors of publication | Hazra, Shantanu; Sarkar, Biswarup; Naiya, Subrata; Drew, Michael G. B.; Frontera, Antonio; Escudero, Daniel; Ghosh, Ashutosh |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 4 |
| Pages of publication | 1677 |
| a | 13.336 ± 0.0012 Å |
| b | 13.5032 ± 0.001 Å |
| c | 14.3737 ± 0.0012 Å |
| α | 75.822 ± 0.007° |
| β | 88.472 ± 0.007° |
| γ | 62.157 ± 0.009° |
| Cell volume | 2207.4 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0516 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.1034 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179555 (current) | 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 4/50/24. |
4502458.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502458.cif |
| 87351 | 2013-08-12 | smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4 |
4502458.cif |
| 36427 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502458, 4502459, 4502460, 4502461 via cif-deposit CGI script. |
4502458.cif |
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