Crystallography Open Database

Information card for entry 4121415

Preview

Coordinates	4121415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Cl2 N6
Calculated formula	C20 H12 Cl2 N6
SMILES	Clc1c(nc2c(n1)N(c1c(cccc1)N2c1ncccc1)c1ncccc1)Cl
Title of publication	Evaluation of Hydrogen-Bond Acceptors for Redox-Switchable Resorcin[4]arene Cavitands.
Authors of publication	Pochorovski, Igor; Milić, Jovana; Kolarski, Dušan; Gropp, Cornelius; Schweizer, W. Bernd; Diederich, François
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	10
Pages of publication	3852 - 3858
a	16.288 ± 0.0006 Å
b	19.2991 ± 0.0006 Å
c	5.3395 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1678.44 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179016 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/14.	4121415.cif
107761	2014-03-22	cif/ Adding structures of 4121415 via cif-deposit CGI script.	4121415.cif