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Information card for entry 4027336
Preview
| Coordinates | 4027336.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 1,3,6-triphenylfulvene |
|---|---|
| Chemical name | 1,3,6-triphenylfulvene |
| Formula | C24 H18 |
| Calculated formula | C24 H18 |
| SMILES | C1(=CC(=CC\1=C/C1C=CCC=C1)c1ccccc1)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 | 17.449 ± 0.006 Å |
| b | 5.698 ± 0.002 Å |
| c | 16.787 ± 0.006 Å |
| α | 90° |
| β | 99.761 ± 0.004° |
| γ | 90° |
| Cell volume | 1644.9 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| 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 | 0.0465 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027336.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. |
4027336.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. |
4027336.cif |
| 81414 | 2013-04-15 | cif/ Adding structures of 4027336 via cif-deposit CGI script. |
4027336.cif |
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Users of the data should acknowledge the original authors of the
structural data.