Crystallography Open Database

Information card for entry 1564915

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Structure parameters

Chemical name	1,3,5-Trifluoro-2,4,6-triiodobenzene–piperazine (2/1)
Formula	C16 H10 F6 I6 N2
Calculated formula	C16 H10 F6 I6 N2
SMILES	c1(c(c(c(c(c1F)I)F)I)F)I.C1NCCNC1.c1(c(c(c(c(c1F)I)F)I)F)I
Title of publication	1,3,5-Trifluoro-2,4,6-triiodobenzene–piperazine (2/1)
Authors of publication	Hajjar, Christelle; Ovens, Jeffrey S.; Bryce, David L.
Journal of publication	IUCrData
Year of publication	2021
Journal volume	6
Journal issue	10
Pages of publication	x211044
a	8.645 ± 0.0005 Å
b	9.166 ± 0.0005 Å
c	9.3403 ± 0.0005 Å
α	67.433 ± 0.001°
β	72.887 ± 0.001°
γ	63.062 ± 0.001°
Cell volume	602.75 ± 0.06 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.0324
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0456
Weighted residual factors for all reflections included in the refinement	0.0475
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
269943 (current)	2021-10-14	cif/ hkl/ Adding structures of 1564915 via cif-deposit CGI script.	1564915.cif 1564915.hkl