Crystallography Open Database

Information card for entry 7134259

Preview

Coordinates	7134259.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H5 As2 F12 N3 O2
Calculated formula	C2 H5 As2 F12 N3 O2
Title of publication	Charge distribution and aromaticity in protonated urazole.
Authors of publication	Nitzer, Alexander; Jessen, Christoph; Kornath, Andreas J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2025
Journal volume	61
Journal issue	22
Pages of publication	4367 - 4370
a	9.4694 ± 0.0007 Å
b	11.68 ± 0.0007 Å
c	21.1896 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2343.6 ± 0.3 Å³
Cell temperature	108 ± 2 K
Ambient diffraction temperature	108 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
298751 (current)	2025-04-05	cif/ Updating files of 7134258, 7134259, 7134260, 7134261 Original log message: Adding full bibliography for 7134258--7134261.cif.	7134259.cif
297684	2025-02-12	cif/ Adding structures of 7134258, 7134259, 7134260, 7134261 via cif-deposit CGI script.	7134259.cif