Crystallography Open Database

Information card for entry 1505691

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Structure parameters

Formula	C8 H12 I N3
Calculated formula	C8 H12 I N3
SMILES	[I-].n1(c[n+](cc1)C)CCCC#N
Title of publication	Effect of water on the molecular structure and arrangement of nitrile-functionalized ionic liquids.
Authors of publication	Saha, Satyen; Hamaguchi, Hiro-o
Journal of publication	The journal of physical chemistry. B
Year of publication	2006
Journal volume	110
Journal issue	6
Pages of publication	2777 - 2781
a	7.866 ± 0.002 Å
b	7.928 ± 0.002 Å
c	9.05 ± 0.002 Å
α	87.38 ± 0.006°
β	87.004 ± 0.006°
γ	75.926 ± 0.005°
Cell volume	546.4 ± 0.2 Å³
Cell temperature	143.1 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 significantly intense reflections	0.029
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1505691.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505691.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505691.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505691.cif
47661	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505689, 1505690, 1505691 via cif-deposit CGI script.	1505691.cif