Crystallography Open Database

Information card for entry 7216735

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Structure parameters

Formula	C34 H34
Calculated formula	C34 H34
SMILES	c1(ccccc1)C(=CC=C(c1ccccc1)c1ccccc1)c1ccccc1.C1CCCCC1
Title of publication	Exploration of the polymorph landscape for 1,1,4,4-tetraphenyl-1,3-butadiene
Authors of publication	Bacchi, A.; Brillante, A.; Crocco, D.; Chierotti, M. R.; Della Valle, R. G.; Girlando, A.; Masino, M.; Pelagatti, P.; Venuti, E.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	35
Pages of publication	8205
a	8.846 ± 0.003 Å
b	8.839 ± 0.003 Å
c	10.016 ± 0.003 Å
α	74.927 ± 0.006°
β	64.092 ± 0.005°
γ	68.128 ± 0.006°
Cell volume	649.3 ± 0.4 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	0.1203
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.195
Weighted residual factors for all reflections included in the refinement	0.2321
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7216735.cif
180498	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/67.	7216735.cif
123397	2014-09-08	cif/ Updating files of 7216734, 7216735 Original log message: Adding full bibliography for 7216734--7216735.cif.	7216735.cif
117980	2014-06-23	cif/ Adding structures of 7216734, 7216735 via cif-deposit CGI script.	7216735.cif