Crystallography Open Database

Information card for entry 1514324

Preview

Coordinates	1514324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H9 N5 O2
Calculated formula	C6 H9 N5 O2
SMILES	n1(c[n+](cc1)C)C.N#CN=N([O-])=O
Title of publication	Evaluating Ionic Liquids as Hypergolic Fuels: Exploring Reactivity from Molecular Structure
Authors of publication	McCrary, Parker D.; Chatel, Gregory; Alaniz, Spencer A.; Cojocaru, O. Andreea; Beasley, Preston A.; Flores, Luis A.; Kelley, Steven P.; Barber, Patrick S.; Rogers, Robin D.
Journal of publication	Energy & Fuels
Year of publication	2014
Journal volume	28
Journal issue	5
Pages of publication	3460
a	7.268 ± 0.0005 Å
b	7.3848 ± 0.0005 Å
c	9.2509 ± 0.0006 Å
α	88.28 ± 0.004°
β	74.55 ± 0.004°
γ	64.429 ± 0.004°
Cell volume	429.64 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0714
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.132
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514324.cif
115671	2014-06-05	cif/ Updating files of 1514323, 1514324, 1514325, 1514326, 1514327 Original log message: Adding full bibliography for 1514323--1514327.cif.	1514324.cif
109360	2014-04-11	cif/ Adding structures of 1514323, 1514324, 1514325, 1514326, 1514327 via cif-deposit CGI script.	1514324.cif