Crystallography Open Database

Information card for entry 4506149

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Structure parameters

Formula	C8 H17 Br N2
Calculated formula	C8 H17 Br N2
SMILES	[Br-].[N+]12(CCN(CC1)CC2)CC
Title of publication	Structural Studies on the Basic Ionic Liquid 1-Ethyl-1,4-diazabicyclo[2.2.2]octanium Bis(trifluoromethylsulfonyl)imide and Its Bromide Precursor
Authors of publication	Lauw, Yansen; Rüther, Thomas; Horne, Michael D.; Wallwork, Kia S.; Skelton, Brian W.; Madsen, Ian C.; Rodopoulos, Theo
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	6
Pages of publication	2803
a	6.7367 ± 0.0003 Å
b	11.1967 ± 0.0004 Å
c	6.7849 ± 0.0003 Å
α	90°
β	109.688 ± 0.005°
γ	90°
Cell volume	481.86 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0424
Weighted residual factors for all reflections included in the refinement	0.0443
Goodness-of-fit parameter for all reflections included in the refinement	0.759
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.	4506149.cif
179597	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/61.	4506149.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506149.cif
62146	2012-07-07	cif/ Adding structures of 4506149 via cif-deposit CGI script.	4506149.cif