Crystallography Open Database

Information card for entry 1515394

Preview

Coordinates	1515394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45.34 H36.68 Cl2.68 N8 O2 S12
Calculated formula	C45.34 H36.68 Cl2.68 N8 O2 S12
Title of publication	Fused glycoluril-tetrathiafulvalene molecular clips as receptors for neutral electron acceptor guests.
Authors of publication	Cotelle, Yoann; Allain, Magali; Legoupy, Stéphanie; Hudhomme, Piétrick
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	10
Pages of publication	2590 - 2593
a	8.2764 ± 0.0006 Å
b	17.108 ± 0.002 Å
c	20.28 ± 0.002 Å
α	71.044 ± 0.006°
β	86.04 ± 0.01°
γ	86.672 ± 0.008°
Cell volume	2707.4 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1302
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515394.cif
115922	2014-06-05	cif/ Updating files of 1515393, 1515394 Original log message: Adding full bibliography for 1515393--1515394.cif.	1515394.cif
111637	2014-04-25	cif/ Adding structures of 1515394 via cif-deposit CGI script.	1515394.cif