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Information card for entry 4027339
Preview
| Coordinates | 4027339.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 6-(tert-butyl)-1,3-diphenylfulvene |
|---|---|
| Chemical name | 6-(tert-butyl)-1,3-diphenylfulvene |
| Formula | C22 H22 |
| Calculated formula | C22 H22 |
| SMILES | C1(=CC(c2ccccc2)=CC1=CC(C)(C)C)c1ccccc1 |
| Title of publication | Synthesis of 1,3-Diphenyl-6-alkyl/aryl-Substituted Fulvene Chromophores: Observation of π-π Interactions in a 6-Pyrene-Substituted 1,3-Diphenylfulvene |
| Authors of publication | Andrew J. Peloquin; Rebecca L. Stone; Sarah E. Avila; Erlyn R. Rudico; Christopher B. Horn; Kim A. Gardner; David W. Ball; Jane E. B. Johnson; Scott T. Iacono; Gary J. Balaich |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 6371 - 6376 |
| a | 31.085 ± 0.005 Å |
| b | 10.1123 ± 0.0018 Å |
| c | 10.3012 ± 0.0018 Å |
| α | 90° |
| β | 90.279 ± 0.002° |
| γ | 90° |
| Cell volume | 3238 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0539 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
4027339.cif |
| 178452 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73. |
4027339.cif |
| 81417 | 2013-04-15 | cif/ Adding structures of 4027339 via cif-deposit CGI script. |
4027339.cif |
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Users of the data should acknowledge the original authors of the
structural data.