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Information card for entry 1516686
Preview
| Coordinates | 1516686.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | rubrene |
|---|---|
| Chemical name | 5,6,11,12-tetraphenyltetracene |
| Formula | C42 H28 |
| Calculated formula | C42 H28 |
| SMILES | c1(ccccc1)c1c2c(c3ccccc3)c3c(c(c4ccccc4)c2c(c2ccccc2)c2ccccc12)cccc3 |
| Title of publication | Pressure-Induced Conformational Change in Organic Semiconductors: Triggering a Reversible Phase Transition in Rubrene |
| Authors of publication | Bergantin, Stefano; Moret, Massimo; Buth, Gernot; Fabbiani, Francesca P. A. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 25 |
| Pages of publication | 13476 |
| a | 6.8535 ± 0.0004 Å |
| b | 8.2642 ± 0.0012 Å |
| c | 11.6573 ± 0.0011 Å |
| α | 91.614 ± 0.011° |
| β | 104.921 ± 0.005° |
| γ | 96.311 ± 0.007° |
| Cell volume | 633.03 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0667 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.661 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516686.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1516686.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516686.cif |
| 171452 | 2015-12-11 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1. |
1516686.cif |
| 119224 | 2014-07-05 | cif/ Updating files of 1516682, 1516683, 1516684, 1516685, 1516686, 1516687, 1516688, 1516689 Original log message: Adding full bibliography for 1516682--1516689.cif. |
1516686.cif |
| 117892 | 2014-06-19 | cif/ Adding structures of 1516686 via cif-deposit CGI script. |
1516686.cif |
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Users of the data should acknowledge the original authors of the
structural data.