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Information card for entry 4501700
Preview
| Coordinates | 4501700.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | alpha-TPB |
|---|---|
| Chemical name | 1,1,4,4-tetraphenyl-1,3-butadiene |
| Formula | C28 H22 |
| Calculated formula | C28 H22 |
| SMILES | C(=CC=C(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Spectroscopic and Structural Characterization of Two Polymorphs of 1,1,4,4-Tetraphenyl-1,3-butadiene |
| Authors of publication | Girlando, Alberto; Ianelli, Sandra; Bilotti, Ivano; Brillante, Aldo; Della Valle, Raffaele G.; Venuti, Elisabetta; Campione, Marcello; Mora, Stefano; Silvestri, Leonardo; Spearman, Peter; Tavazzi, Silvia |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 2752 |
| a | 6.259 ± 0.002 Å |
| b | 22.164 ± 0.004 Å |
| c | 7.362 ± 0.003 Å |
| α | 90° |
| β | 96.349 ± 0.004° |
| γ | 90° |
| Cell volume | 1015 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0822 |
| Residual factor for significantly intense reflections | 0.0794 |
| Weighted residual factors for significantly intense reflections | 0.1891 |
| Weighted residual factors for all reflections included in the refinement | 0.1934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.463 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4501700.cif |
| 179548 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/17. |
4501700.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501700.cif |
| 36044 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501700, 4501701 via cif-deposit CGI script. |
4501700.cif |
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Users of the data should acknowledge the original authors of the
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