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Information card for entry 4108566
Preview
| Coordinates | 4108566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C48 H30 |
|---|---|
| Calculated formula | C48 H30 |
| SMILES | c12c(c3c(c4c1c1c(C=Cc5c4cccc5)cccc1)c1c(C=Cc4c3cccc4)cccc1)c1c(C=Cc3c2cccc3)cccc1 |
| Title of publication | Reactions of Strained Hydrocarbons with Alkene and Alkyne Metathesis Catalysts |
| Authors of publication | Matthew Carnes; Daniela Buccella; Theo Siegrist; Michael L. Steigerwald; Colin Nuckolls |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 14078 - 14079 |
| a | 11.744 ± 0.0013 Å |
| b | 12.5222 ± 0.0014 Å |
| c | 12.5635 ± 0.0014 Å |
| α | 87.834 ± 0.002° |
| β | 62.809 ± 0.002° |
| γ | 80.779 ± 0.002° |
| Cell volume | 1620.9 ± 0.3 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1609 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.0972 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.92 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4108566.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. |
4108566.cif |
| 178831 | 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 4/10/85. |
4108566.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108566.cif |
| 56931 | 2012-05-16 | cif/ Adding structures of 4108566 via cif-deposit CGI script. |
4108566.cif |
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Users of the data should acknowledge the original authors of the
structural data.