Crystallography Open Database

Information card for entry 4135453

Preview

Coordinates	4135453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 N6
Calculated formula	C26 H22 N6
Title of publication	Probing Atomistic Behavior To Unravel Dielectric Phenomena in Charge Transfer Cocrystals
Authors of publication	Bhowal, Rohit; Balaraman, Anina Anju; Ghosh, Manasi; Dutta, Soma; Dey, Krishna Kishor; Chopra, Deepak
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	7.1434 ± 0.0006 Å
b	8.2482 ± 0.0007 Å
c	10.0068 ± 0.0009 Å
α	107.04 ± 0.006°
β	91.24 ± 0.006°
γ	97.381 ± 0.006°
Cell volume	557.95 ± 0.09 Å³
Cell temperature	298.15 K
Ambient diffraction temperature	298.15 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	0.1325
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1614
Goodness-of-fit parameter for all reflections included in the refinement	0.956
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4135453.html