Crystallography Open Database

Information card for entry 2023160

2023159 << 2023160 >> 2023161

Preview

Coordinates	2023160.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tris(μ~2~-perfluoro-<i>o</i>-phenylene)(μ~2~-3-phenyl-4<i>H</i>-chromen-4-one)-<i>triangulo</i>-trimercury
Formula	C33 H10 F12 Hg3 O2
Calculated formula	C33 H10 F12 Hg3 O2
SMILES	[Hg]1c2c([Hg]c3c(F)c(F)c(F)c(F)c3[Hg]c3c(F)c(F)c(F)c(F)c13)c(F)c(F)c(F)c2F.O=C1c2ccccc2OC(=C1)c1ccccc1
Title of publication	A 1:1 flavone cocrystal with cyclic trimeric perfluoro-<i>o</i>-phenyl-enemercury.
Authors of publication	Novikov, Egor M.; Castañeda, Raúl; Fonari, Marina S.; Timofeeva, Tatiana V.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 7
Pages of publication	717 - 720
a	12.4181 ± 0.0008 Å
b	13.8092 ± 0.0008 Å
c	17.6498 ± 0.0011 Å
α	90°
β	93.36 ± 0.002°
γ	90°
Cell volume	3021.5 ± 0.3 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	0.0313
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for significantly intense reflections	0.0497
Weighted residual factors for all reflections included in the refinement	0.0521
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293992 (current)	2024-08-07	cif/ Updating files of 2023160 Original log message: Adding full bibliography for 2023160.cif.	2023160.cif
292417	2024-06-15	cif/ Adding structures of 2023160 via cif-deposit CGI script.	2023160.cif