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Information card for entry 4103528
Preview
| Coordinates | 4103528.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,2'-diisocyano-1,1',3,3'-tetraethoxycarbonyl-6,6'-biazulenyl |
|---|---|
| Formula | C34 H28 N2 O8 |
| Calculated formula | C34 H28 N2 O8 |
| SMILES | C(C)OC(=O)c1c(c(c2ccc(ccc12)c1ccc2c(c(c(c2C(=O)OCC)[N]#[C])C(=O)OCC)cc1)C(=O)OCC)[N]#[C] |
| Title of publication | Linear 6,6'-Biazulenyl Framework Featuring Isocyanide Termini: Synthesis, Structure, Redox Behavior, Complexation, and Self-Assembly on Au(111) |
| Authors of publication | Tiffany R. Maher; Andrew D. Spaeth; Brad M. Neal; Cindy L. Berrie; Ward H. Thompson; Victor W. Day; Mikhail V. Barybin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 15924 - 15926 |
| a | 17.6562 ± 0.0004 Å |
| b | 17.6562 ± 0.0004 Å |
| c | 4.5121 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1406.61 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 118 |
| Hermann-Mauguin space group symbol | P -4 n 2 |
| Hall space group symbol | P -4 -2n |
| Residual factor for all reflections | 0.0314 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0784 |
| Weighted residual factors for all reflections included in the refinement | 0.0794 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103528.cif |
| 178781 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/35. |
4103528.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103528.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103528.cif |
| 26512 | 2011-09-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4103528 via cif-deposit CGI script. |
4103528.cif |
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