Crystallography Open Database

Information card for entry 7113830

Preview

Coordinates	7113830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H62 Cl N3 O6 U
Calculated formula	C50 H62 Cl N3 O6 U
SMILES	C1c2c(c(ccc2)OCc2ccccc2)O[U]23([N]=1c1c(cccc1)[N]2=Cc1c(c(ccc1)OCc1ccccc1)O3)(=O)(=O)Cl.C(CCC)[N+](CCCC)(CCCC)CCCC
Title of publication	Uranyl-salophen based ditopic receptors for the recognition of quaternary ammonium halides
Authors of publication	Cametti, Massimo; Nissinen, Maija; Cort, Antonella Dalla; Mandolini, Luigi; Rissanen, Kari
Journal of publication	Chemical Communications
Year of publication	2003
Journal issue	19
Pages of publication	2420
a	13.3226 ± 0.0001 Å
b	18.2936 ± 0.0001 Å
c	20.3692 ± 0.0002 Å
α	94.6846 ± 0.0003°
β	104.463 ± 0.0003°
γ	91.9727 ± 0.0003°
Cell volume	4783.22 ± 0.07 Å³
Cell temperature	173 ± 0.2 K
Ambient diffraction temperature	173 ± 0.2 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	0.0593
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.0678
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113830.cif
115298	2014-06-02	cif/ Adding structures of 7113829, 7113830 via cif-deposit CGI script.	7113830.cif