Crystallography Open Database

Information card for entry 7221861

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Structure parameters

Common name	R1
Chemical name	ns44
Formula	C11 H15 Br3 N2 O
Calculated formula	C11 H15 Br3 N2 O
SMILES	[Br-].BrCCn1c[n+](c2ccccc12)CCBr.O
Title of publication	A benzimidazolium-based organic trication: a selective fluorescent sensor for detecting cysteine in water
Authors of publication	Singh, Amanpreet; Singh, Ajnesh; Singh, Narinder; Jang, Doo Ok
Journal of publication	RSC Adv.
Year of publication	2015
a	10.2281 ± 0.0008 Å
b	8.6541 ± 0.0007 Å
c	16.832 ± 0.0014 Å
α	90°
β	94.512 ± 0.004°
γ	90°
Cell volume	1485.3 ± 0.2 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	0.0379
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7221861.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221861.cif
153575	2015-08-21	cif/ Adding structures of 7221861 via cif-deposit CGI script.	7221861.cif