Crystallography Open Database

Information card for entry 7152444

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Structure parameters

Formula	C14 H7 F5 N4 O
Calculated formula	C14 H7 F5 N4 O
SMILES	Fc1c(F)c(F)c(F)c(F)c1NC(=O)Nc1cccc2[nH]cnc12
Title of publication	Benzimidazole-based anion receptors: tautomeric switching and selectivity.
Authors of publication	Gale, Philip A.; Hiscock, Jennifer R.; Lalaoui, Noémie; Light, Mark E.; Wells, Neil J.; Wenzel, Marco
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	30
Pages of publication	5909 - 5915
a	16.627 ± 0.004 Å
b	8.9654 ± 0.0018 Å
c	17.878 ± 0.004 Å
α	90°
β	93.051 ± 0.004°
γ	90°
Cell volume	2661.3 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.068
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7152444.cif
180310	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24.	7152444.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152444.cif
64206	2012-08-11	cif/ Adding structures of 7152442, 7152443, 7152444, 7152445 via cif-deposit CGI script.	7152444.cif