Crystallography Open Database

Information card for entry 7241561

Preview

Coordinates	7241561.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tris(1,4-diiodo-2,3,5,6-tetrafluorobenzene) bis(tetramethylammonium iodide) cocrystal
Formula	C26 H24 F12 I8 N2
Calculated formula	C26 H24 F12 I8 N2
SMILES	Ic1c(F)c(F)c(I)c(F)c1F.[N+](C)(C)(C)C.[N+](C)(C)(C)C.Ic1c(F)c(F)c(I)c(F)c1F.Ic1c(F)c(F)c(I)c(F)c1F.[I-].[I-]
Title of publication	Isolation of hydrazine oxidation products via halogen bonding: C‒I bond scission and crystal polymorphism
Authors of publication	Peloquin, Andrew J.; Kobra, Khadijatul; McMillen, Colin D.; Iacono, Scott T.; Pennington, William T.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	2
Pages of publication	419 - 426
a	11.7588 ± 0.001 Å
b	14.0711 ± 0.0014 Å
c	24.608 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4071.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0818
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
261615 (current)	2021-02-05	cif/ Updating files of 7241557, 7241558, 7241559, 7241560, 7241561, 7241562, 7241563, 7241564, 7241565, 7241566 Original log message: Adding full bibliography for 7241557--7241566.cif.	7241561.cif
259313	2020-11-29	cif/ Adding structures of 7241557, 7241558, 7241559, 7241560, 7241561, 7241562, 7241563, 7241564, 7241565, 7241566 via cif-deposit CGI script.	7241561.cif