Crystallography Open Database

Information card for entry 1505087

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Structure parameters

Formula	C6 H11 I N2 O
Calculated formula	C6 H11 I N2 O
SMILES	[I-].n1(c[n+](cc1)COC)C
Title of publication	Revisiting ether-derivatized imidazolium-based ionic liquids.
Authors of publication	Fei, Zhaofu; Ang, Wee Han; Zhao, Dongbin; Scopelliti, Rosario; Zvereva, Elena E.; Katsyuba, Sergey A.; Dyson, Paul J.
Journal of publication	The journal of physical chemistry. B
Year of publication	2007
Journal volume	111
Journal issue	34
Pages of publication	10095 - 10108
a	8.3743 ± 0.0006 Å
b	12.0821 ± 0.0008 Å
c	9.6014 ± 0.0008 Å
α	90°
β	104.59 ± 0.007°
γ	90°
Cell volume	940.13 ± 0.12 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
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	0.0276
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
201954 (current)	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.	1505087.cif
176729	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.	1505087.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505087.cif
45338	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505087, 1505088, 1505089, 1505090, 1505091, 1505092 via cif-deposit CGI script.	1505087.cif