Crystallography Open Database

Information card for entry 7241044

Preview

Coordinates	7241044.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H29 Cl O2
Calculated formula	C40 H29 Cl O2
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	31.3116 ± 0.0019 Å
b	6.1363 ± 0.0003 Å
c	17.3304 ± 0.0011 Å
α	90°
β	118.835 ± 0.004°
γ	90°
Cell volume	2917 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0915
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1631
Weighted residual factors for all reflections included in the refinement	0.1791
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7241044.cif
255251	2020-08-12	cif/ Adding structures of 7241040, 7241041, 7241042, 7241043, 7241044 via cif-deposit CGI script.	7241044.cif