Crystallography Open Database

Information card for entry 7241041

Preview

Coordinates	7241041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H24 O2
Calculated formula	C34 H24 O2
SMILES	C1(OC(=CC(C=1)=C1C=C(OC(=C1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Tuning the π-π overlap and charge transport in single crystals of an organic semiconductor via solvation and polymorphism.
Authors of publication	Courté, Marc; Ye, Jun; Jiang, Hui; Ganguly, Rakesh; Tang, Shasha; Kloc, Christian; Fichou, Denis
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2020
Journal volume	22
Journal issue	35
Pages of publication	19855 - 19863
a	10.3715 ± 0.0004 Å
b	10.426 ± 0.0003 Å
c	12.2917 ± 0.0004 Å
α	92.1911 ± 0.0017°
β	108.336 ± 0.0017°
γ	108.655 ± 0.0017°
Cell volume	1181.03 ± 0.07 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258988 (current)	2020-11-06	cif/ Updating files of 7241040, 7241041, 7241042, 7241043, 7241044 Original log message: Adding full bibliography for 7241040--7241044.cif.	7241041.cif
255251	2020-08-12	cif/ Adding structures of 7241040, 7241041, 7241042, 7241043, 7241044 via cif-deposit CGI script.	7241041.cif