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Information card for entry 4123300
Preview
| Coordinates | 4123300.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | deb_1_051 |
|---|---|
| Formula | C28 H36 O2 |
| Calculated formula | C28 H36 O2 |
| SMILES | O(c1cc2c(C#Cc3ccc(OCCCCCC)cc3CC2)cc1)CCCCCC |
| Title of publication | Highly Selective Molybdenum ONO Pincer Complex Initiates the Living Ring-Opening Metathesis Polymerization of Strained Alkynes with Exceptionally Low Polydispersity Indices. |
| Authors of publication | Bellone, Donatela E.; Bours, Justin; Menke, Elisabeth H.; Fischer, Felix R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 2 |
| Pages of publication | 850 - 856 |
| a | 22.8625 ± 0.0008 Å |
| b | 6.7348 ± 0.0002 Å |
| c | 15.0755 ± 0.0005 Å |
| α | 90° |
| β | 97.153 ± 0.002° |
| γ | 90° |
| Cell volume | 2303.17 ± 0.13 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 | 0.0331 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.0779 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123300.cif |
| 179035 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33. |
4123300.cif |
| 130631 | 2015-02-04 | cif/ Updating files of 4123299, 4123300 Original log message: Adding full bibliography for 4123299--4123300.cif. |
4123300.cif |
| 129875 | 2015-01-17 | cif/ Adding structures of 4123299, 4123300 via cif-deposit CGI script. |
4123300.cif |
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Users of the data should acknowledge the original authors of the
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