Crystallography Open Database

Information card for entry 7214287

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Structure parameters

Formula	C7 H11 Br N2 O2
Calculated formula	C7 H11 Br N2 O2
SMILES	O=C(O)CCCn1cc[nH+]c1.[Br-]
Title of publication	Hydrogen bonds in the crystal structure of hydrophobic and hydrophilic COOH-functionalized imidazolium ionic liquids
Authors of publication	Xuan, Xiao-Peng; Chang, Liang-Liang; Zhang, Heng; Wang, Na; Zhao, Yang
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	14
Pages of publication	3040
a	7.114 ± 0.005 Å
b	17.602 ± 0.013 Å
c	8.188 ± 0.006 Å
α	90°
β	110.666 ± 0.012°
γ	90°
Cell volume	959.3 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7214287.cif
180473	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/42.	7214287.cif
108281	2014-03-30	cif/ Adding structures of 7214287, 7214288, 7214289, 7214290, 7214291, 7214292 via cif-deposit CGI script.	7214287.cif