Crystallography Open Database

Information card for entry 1504340

Preview

Coordinates	1504340.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(2-pentynyl)-3-methyl-imidazolium dicyanamide
Formula	C11 H13 N5
Calculated formula	C11 H13 N5
SMILES	c1n(cc[n+]1C)CC#CCC.N#C[N-]C#N
Title of publication	Ionic Liquids as Hypergolic Fuels
Authors of publication	Schneider, Stefan; Hawkins, Tommy; Rosander, Michael; Vaghjiani, Ghanshyam; Chambreau, Steven; Drake, Gregory
Journal of publication	Energy & Fuels
Year of publication	2008
Journal volume	22
Journal issue	4
Pages of publication	2871
a	8.5639 ± 0.0017 Å
b	8.7313 ± 0.0017 Å
c	9.1486 ± 0.0018 Å
α	107.85 ± 0.03°
β	99.4 ± 0.03°
γ	111.59 ± 0.03°
Cell volume	575.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1021
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.	1504340.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	1504340.cif
41964	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504340 via cif-deposit CGI script.	1504340.cif