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Information card for entry 4117854
Preview
| Coordinates | 4117854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Ar'Ga(C7H8)GaAr' |
|---|---|
| Formula | C71 H92 Ga2 O |
| Calculated formula | C71 H92 Ga2 O |
| SMILES | [Ga]1(c2c(cccc2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)[Ga](c2c(cccc2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)[C@@H]2C=CC[C@H]1C=C2.CCOCC |
| Title of publication | Reversible and Irreversible Higher-Order Cycloaddition Reactions of Polyolefins with a Multiple-Bonded Heavier Group 13 Alkene Analogue: Contrasting the Behavior of Systems with π-π, π-π*, and π-n+ Frontier Molecular Orbital Symmetry |
| Authors of publication | Christine A. Caputo; Jing-Dong Guo; Shigeru Nagase; James C. Fettinger; Philip P. Power |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 7155 - 7164 |
| a | 12.361 ± 0.003 Å |
| b | 20.068 ± 0.004 Å |
| c | 24.351 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6041 ± 2 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0257 |
| Residual factor for significantly intense reflections | 0.0245 |
| Weighted residual factors for significantly intense reflections | 0.0581 |
| Weighted residual factors for all reflections included in the refinement | 0.0588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4117854.cif |
| 178949 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/78. |
4117854.cif |
| 74980 | 2013-03-05 | cif/ Adding structures of 4117854 via cif-deposit CGI script. |
4117854.cif |
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Users of the data should acknowledge the original authors of the
structural data.