Crystallography Open Database

Information card for entry 7245411

Preview

Coordinates	7245411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H92 K2 N24 O12
Calculated formula	C96 H92 K2 N24 O12
Title of publication	Architectural diversity in the solid-state behaviour of crown ether and [2.2.2]-cryptand complexes of K+TCNQ•– salts
Authors of publication	Yan, Bingjia; Horton, Peter; Weston, Simon C.; Wedge, Christopher J.; Russell, Andrea E.; Grossel, Martin C.
Journal of publication	CrystEngComm
Year of publication	2022
a	8.0104 ± 0.0002 Å
b	36.7367 ± 0.0011 Å
c	15.8116 ± 0.0004 Å
α	90°
β	98.291 ± 0.003°
γ	90°
Cell volume	4604.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1401
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277563 (current)	2022-09-02	cif/ Adding structures of 7245408, 7245409, 7245410, 7245411, 7245412 via cif-deposit CGI script.	7245411.cif