Crystallography Open Database

Information card for entry 4126230

Preview

Coordinates	4126230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H12 Br N O3 Xe
Calculated formula	C4 H12 Br N O3 Xe
SMILES	C[N+](C)(C)C.O=[Xe](=O)=O.[Br-]
Title of publication	Stable Chloro- and Bromoxenate Cage Anions; [X3(XeO3)3](3-) and [X4(XeO3)4](4-) (X = Cl or Br).
Authors of publication	Goettel, James T.; Haensch, Veit; Schrobilgen, Gary J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	9.3724 ± 0.0006 Å
b	11.6016 ± 0.0007 Å
c	18.1066 ± 0.0011 Å
α	90°
β	100.109 ± 0.001°
γ	90°
Cell volume	1938.3 ± 0.2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
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	0.0376
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0526
Weighted residual factors for all reflections included in the refinement	0.0553
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
270822 (current)	2021-11-23	cif/4: Fixing Z values and formulae	4126230.cif
197944	2017-06-20	cif/ Adding structures of 4126230 via cif-deposit CGI script.	4126230.cif