Crystallography Open Database

Information card for entry 4135608

Preview

Coordinates	4135608.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	methyl nitrocarbamate
Chemical name	methyl nitrocarbamate
Formula	C2 H4 N2 O4
Calculated formula	C2 H4 N2 O4
Title of publication	Nitrocarbamoyl Azide O<sub>2</sub>NN(H)C(O)N<sub>3</sub>: A Stable but Highly Energetic Member of the Carbonyl Azide Family.
Authors of publication	Benz, Maximilian; Klapötke, Thomas M; Krumm, Burkhard; Lommel, Marcus; Stierstorfer, Jörg
Journal of publication	Journal of the American Chemical Society
Year of publication	2021
Journal volume	143
Journal issue	3
Pages of publication	1323 - 1327
a	7.6411 ± 0.001 Å
b	7.7969 ± 0.0011 Å
c	8.3332 ± 0.0013 Å
α	99.142 ± 0.012°
β	90.045 ± 0.012°
γ	103.622 ± 0.012°
Cell volume	475.99 ± 0.12 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
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
261473 (current)	2021-02-04	cif/ Adding structures of 4135601, 4135602, 4135603, 4135604, 4135605, 4135606, 4135607, 4135608 via cif-deposit CGI script.	4135608.cif