Crystallography Open Database

Information card for entry 7152442

Preview

Coordinates	7152442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N6 O2
Calculated formula	C18 H20 N6 O2
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	7.2914 ± 0.0002 Å
b	13.7723 ± 0.0003 Å
c	17.2777 ± 0.0004 Å
α	90°
β	99.684 ± 0.002°
γ	90°
Cell volume	1710.29 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0523
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180310 (current)	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.	7152442.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152442.cif
64206	2012-08-11	cif/ Adding structures of 7152442, 7152443, 7152444, 7152445 via cif-deposit CGI script.	7152442.cif