Crystallography Open Database

Information card for entry 7134258

Preview

Coordinates	7134258.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H7 F14 N3 O2 Sb2
Calculated formula	C2 H7 F14 N3 O2 Sb2
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	6.5268 ± 0.0004 Å
b	8.42 ± 0.0005 Å
c	12.0682 ± 0.0008 Å
α	90°
β	102.487 ± 0.007°
γ	90°
Cell volume	647.53 ± 0.07 Å³
Cell temperature	107 ± 2 K
Ambient diffraction temperature	107 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0515
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	7134258.cif
297684	2025-02-12	cif/ Adding structures of 7134258, 7134259, 7134260, 7134261 via cif-deposit CGI script.	7134258.cif