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Information card for entry 4505298
Preview
| Coordinates | 4505298.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C33 H27 N3 O3 |
|---|---|
| Calculated formula | C33 H27 N3 O3 |
| SMILES | c1(c(c(c(c(c1C)COc1ccc(cc1)C#N)C)COc1ccc(cc1)C#N)C)COc1ccc(cc1)C#N |
| Title of publication | An Unusual Three-Dimensional Coordination Network Formed by Parallel Polycatenation of Two-Fold Interpenetrated (6,3) Layers Based on a Novel Three-Connecting Ligand |
| Authors of publication | Banfi, Stefano; Carlucci, Lucia; Caruso, Enrico; Ciani, Gianfranco; Proserpio, Davide M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2004 |
| Journal volume | 4 |
| Journal issue | 1 |
| Pages of publication | 29 |
| a | 16.632 ± 0.004 Å |
| b | 10.47 ± 0.002 Å |
| c | 17.549 ± 0.004 Å |
| α | 90° |
| β | 114.53 ± 0.01° |
| γ | 90° |
| Cell volume | 2780.1 ± 1.1 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1973 |
| Residual factor for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections | 0.3204 |
| Weighted residual factors for significantly intense reflections | 0.235 |
| Goodness-of-fit parameter for all reflections | 1.016 |
| 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. |
4505298.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4505298.cif |
| 179587 | 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 4/50/52. |
4505298.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505298.cif |
| 51380 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505298, 4505299, 4505300 via cif-deposit CGI script. |
4505298.cif |
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Users of the data should acknowledge the original authors of the
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