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Information card for entry 4304823
Preview
| Coordinates | 4304823.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H28 N4 |
|---|---|
| Calculated formula | C36 H28 N4 |
| SMILES | [N](#[C])c1c2cccc1CCc1c([N]#[C])c(ccc1)CCc1c([N]#[C])c(ccc1)CCc1c([N]#[C])c(ccc1)CC2 |
| Title of publication | Multipoint Anchoring of the [2.2.2.2]Metacyclophane Motif to a Gold Surface via Self-Assembly: Coordination Chemistry of a Cyclic Tetraisocyanide Revisited |
| Authors of publication | Masaharu Toriyama; Tiffany R. Maher; Thomas C. Holovics; Kumar Vanka; Victor W. Day; Cindy L. Berrie; Ward H. Thompson; Mikhail V. Barybin |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 3284 - 3291 |
| a | 12.8787 ± 0.0005 Å |
| b | 14.0977 ± 0.0006 Å |
| c | 16.1673 ± 0.0006 Å |
| α | 90° |
| β | 106.795 ± 0.002° |
| γ | 90° |
| Cell volume | 2810.13 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0601 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1278 |
| Weighted residual factors for all reflections included in the refinement | 0.1354 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 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. |
4304823.cif |
| 179086 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/48. |
4304823.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4304823.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4304823.cif |
| 1163 | 2010-05-11 | cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition. | 4304823.cif |
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