Crystallography Open Database

Information card for entry 7232113

Preview

Coordinates	7232113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 N2 O4
Calculated formula	C30 H30 N2 O4
Title of publication	Unipolar to ambipolar semiconductivity switching in charge transfer cocrystals of 2,7-di-tert-butylpyrene
Authors of publication	Mandal, Arkalekha; Swain, Pravasini; Nath, Bhaskar; Sau, Sudip; Mal, Prasenjit
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	6
Pages of publication	981
a	6.9689 ± 0.0002 Å
b	10.7206 ± 0.0003 Å
c	18.531 ± 0.0004 Å
α	97.772 ± 0.002°
β	100.438 ± 0.002°
γ	107.389 ± 0.003°
Cell volume	1272.6 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0856
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1471
Weighted residual factors for all reflections included in the refinement	0.1524
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223594 (current)	2019-11-07	cif/ Updating files of 7232112, 7232113, 7232114 Original log message: Adding full bibliography for 7232112--7232114.cif.	7232113.cif
212929	2019-01-11	cif/ Adding structures of 7232112, 7232113, 7232114 via cif-deposit CGI script.	7232113.cif