Crystallography Open Database

Information card for entry 7056437

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Coordinates	7056437.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NCDAP
Chemical name	3-nitro-5-carbonyl-4-diazopyrazolate zwitterion
Formula	C3 H N5 O3
Calculated formula	C3 H N5 O3
SMILES	O=N(=O)C1=NNC(=O)C1=N#N
Title of publication	Synthesis and characterization of three pyrazolate inner diazonium salts: green, powerful and stable primary explosives
Authors of publication	Du, Yao; Zhang, Ji-Chuan; peng, Panpan; Su, Hui; Li, Sheng-Hua; Pang, Si-Ping
Journal of publication	New J. Chem.
Year of publication	2017
a	5.5357 ± 0.0004 Å
b	9.1337 ± 0.0007 Å
c	11.5261 ± 0.0008 Å
α	90°
β	91.852 ± 0.006°
γ	90°
Cell volume	582.47 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0749
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
198714 (current)	2017-07-14	cif/ Adding structures of 7056435, 7056436, 7056437 via cif-deposit CGI script.	7056437.cif