Crystallography Open Database

Information card for entry 7245412

Preview

Coordinates	7245412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H48 K N12 O6
Calculated formula	C56 H48 K N12 O6
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	7.9514 ± 0.0002 Å
b	9.9644 ± 0.0003 Å
c	16.7703 ± 0.0004 Å
α	87.136 ± 0.002°
β	79.011 ± 0.002°
γ	80.148 ± 0.003°
Cell volume	1284.92 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	7245412.cif