Crystallography Open Database

Information card for entry 4512111

Preview

Coordinates	4512111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 Cl3 N4 O13
Calculated formula	C20 H19 Cl3 N4 O13
SMILES	c1[nH+]cccc1c1cc(cc(n1)c1ccc[nH+]c1)c1cc[nH+]cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
Title of publication	Experimental and Computational Study of Counterintuitive ClO4‒···ClO4‒Interactions and the Interplay between π±-π and Anion···π+Interactions
Authors of publication	Manna, Prankrishna; Seth, Saikat Kumar; Mitra, Monojit; Choudhury, Somnath Ray; Bauzá, Antonio; Frontera, Antonio; Mukhopadhyay, Subrata
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5812
a	8.3263 ± 0.0008 Å
b	12.0421 ± 0.0011 Å
c	24.7248 ± 0.0019 Å
α	90°
β	100.397 ± 0.003°
γ	90°
Cell volume	2438.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0584
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
179668 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/21.	4512111.cif
126828	2014-11-11	cif/ Updating files of 4512111 Original log message: Adding full bibliography for 4512111.cif.	4512111.cif
125089	2014-10-08	cif/ Adding structures of 4512111 via cif-deposit CGI script.	4512111.cif