Crystallography Open Database

Information card for entry 4347784

Preview

Coordinates	4347784.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(trimethylsilyl)methyl nitrocarbamate
Chemical name	(trimethylsilyl)methyl nitrocarbamate
Formula	C5 H12 N2 O4 Si
Calculated formula	C5 H12 N2 O4 Si
SMILES	[Si](COC(=O)NN(=O)=O)(C)(C)C
Title of publication	Energetic Sila-Nitrocarbamates: Silicon Analogues of Neo-Pentane Derivatives.
Authors of publication	Axthammer, Quirin J.; Klapötke, Thomas M; Krumm, Burkhard; Reith, Thomas
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	9
Pages of publication	4683 - 4692
a	8.5436 ± 0.0004 Å
b	14.1363 ± 0.001 Å
c	17.4376 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2106 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.078
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
232500 (current)	2019-11-23	cif/ Adding structures of 4347781, 4347782, 4347783, 4347784, 4347785, 4347786, 4347787 via cif-deposit CGI script.	4347784.cif