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Information card for entry 4501701
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Coordinates | 4501701.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | beta-TPB |
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Chemical name | 1,1,4,4-tetraphenyl-1,3-butadiene |
Formula | C28 H22 |
Calculated formula | C28 H22 |
SMILES | c1c(cccc1)C(=CC=C(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 | 9.736 ± 0.005 Å |
b | 8.634 ± 0.002 Å |
c | 24.48 ± 0.013 Å |
α | 90° |
β | 97.11 ± 0.04° |
γ | 90° |
Cell volume | 2042 ± 1.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1266 |
Residual factor for significantly intense reflections | 0.0822 |
Weighted residual factors for significantly intense reflections | 0.2082 |
Weighted residual factors for all reflections included in the refinement | 0.2417 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
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. |
4501701.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. |
4501701.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501701.cif |
36044 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501700, 4501701 via cif-deposit CGI script. |
4501701.cif |
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Users of the data should acknowledge the original authors of the
structural data.