Crystallography Open Database

Information card for entry 7233709

Preview

Coordinates	7233709.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H23 Cl S2
Calculated formula	C38 H23 Cl S2
SMILES	c1(ccccc1)C1(c2ccccc2)c2c(cccc2)C2(c3ccccc3)c3c1c(c1c(c3c3c2ccs3)ccs1)Cl
Title of publication	Connecting molecule oxidation to single crystal structural and charge transport properties in rubrene derivatives
Authors of publication	S. Uttiya; L. Miozzo; E. M. Fumagalli; S. Bergantin; R. Ruffo; M. Parravicini; A. Papagni; M. Moret; A. Sassella
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	4147 - 4155
a	16.3862 ± 0.001 Å
b	8.9089 ± 0.0006 Å
c	19.3895 ± 0.0014 Å
α	90°
β	98.168 ± 0.003°
γ	90°
Cell volume	2801.8 ± 0.3 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 2 K
Number of distinct elements	4
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	0.0948
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.1477
Weighted residual factors for all reflections included in the refinement	0.1701
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
218089 (current)	2019-09-09	cif/ Adding structures of 7233709 via cif-deposit CGI script.	7233709.cif