Crystallography Open Database

Information card for entry 7060274

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Structure parameters

Formula	C3 H6 Cl N3 O5
Calculated formula	C3 H6 Cl N3 O5
SMILES	c1c(N)on[n+]1C.[O-]Cl(=O)(=O)=O
Title of publication	Methyl sydnone imine and its energetic salts
Authors of publication	Gettings, Matthew L.; Byrd, Edward F. C.; Zeller, Matthias; Piercey, Davin
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	4
Pages of publication	2228 - 2236
a	19.5213 ± 0.0006 Å
b	5.1844 ± 0.0001 Å
c	14.8287 ± 0.0005 Å
α	90°
β	104.686 ± 0.0011°
γ	90°
Cell volume	1451.73 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0289
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301852 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/06/ Each referenced PubChem compound corresponds to the full crystal structure.	7060274.cif
261737	2021-02-05	cif/ Updating files of 7060272, 7060273, 7060274, 7060275, 7060276, 7060277, 7060278 Original log message: Adding full bibliography for 7060272--7060278.cif.	7060274.cif
260971	2021-01-15	cif/ Adding structures of 7060272, 7060273, 7060274, 7060275, 7060276, 7060277, 7060278 via cif-deposit CGI script.	7060274.cif