Crystallography Open Database

Information card for entry 4119188

4119187 << 4119188 >> 4119189

Preview

Coordinates	4119188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 Cl2 N8 O4 S
Calculated formula	C27 H28 Cl2 N8 O4 S
SMILES	Clc1nc2Oc3cccc(Oc4nc(Cl)nc(Oc5cccc(Oc(n1)n2)c5)n4)c3.[S-]C#N.[N+](CC)(CC)(CC)CC
Title of publication	Anion-π Interactions: Generality, Binding Strength, and Structure
Authors of publication	De-Xian Wang; Mei-Xiang Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	892 - 897
a	10.804 ± 0.003 Å
b	12.288 ± 0.003 Å
c	22.243 ± 0.005 Å
α	90°
β	90.85 ± 0.03°
γ	90°
Cell volume	2952.6 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0798
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for significantly intense reflections	0.1705
Weighted residual factors for all reflections included in the refinement	0.1805
Goodness-of-fit parameter for all reflections included in the refinement	1.281
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
178962 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/91.	4119188.cif
103258	2014-02-27	cif/ Adding structures of 4119188 via cif-deposit CGI script.	4119188.cif