Crystallography Open Database

Information card for entry 4500711

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Structure parameters

Formula	C27 H53 I3 N2
Calculated formula	C27 H53 I3 N2
SMILES	c1n(cc[n+]1CCCCCCCCCCCC)CCCCCCCCCCCC.[I-](I)I
Title of publication	Solid-State Structures of Double-Long-Chain Imidazolium Ionic Liquids: Influence of Anion Shape on Cation Geometry and Crystal Packing
Authors of publication	Wang, Xinjiao; Vogel, Carola S.; Heinemann, Frank W.; Wasserscheid, Peter; Meyer, Karsten
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	5
Pages of publication	1974
a	45.831 ± 0.003 Å
b	9.6888 ± 0.0006 Å
c	7.355 ± 0.0005 Å
α	90°
β	99.224 ± 0.005°
γ	90°
Cell volume	3223.7 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0136
Residual factor for significantly intense reflections	0.0122
Weighted residual factors for significantly intense reflections	0.031
Weighted residual factors for all reflections included in the refinement	0.0315
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4500711.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4500711.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500711.cif
34595	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500711 via cif-deposit CGI script.	4500711.cif