Crystallography Open Database

Information card for entry 4028640

Preview

Coordinates	4028640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H35 Cl2 Li N2 O13 S
Calculated formula	C26 H35 Cl2 Li N2 O13 S
SMILES	[Li]1234([OH2])[O]5c6c([N]4(C)CC[O]3CC[O]2CC[O]1CC5)ccc(/C=C/c1sc2ccccc2[n+]1CC)c6.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Synthesis, Structure, and Characterization of Chromo(fluoro)ionophores with Cation-Triggered Emission Based on N-Methylaza-Crown-Ether Styryl Dyes
Authors of publication	Sergey P. Gromov; Svetlana N. Dmitrieva; Artem I. Vedernikov; Nikolay A. Kurchavov; Lyudmila G. Kuz'mina; Sergey K. Sazonov; Yuri A. Strelenko; Michael V. Alfimov; Judith A. K. Howard; Evgeny N. Ushakov
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	9834 - 9847
a	9.0412 ± 0.0003 Å
b	20.3132 ± 0.0006 Å
c	17.2983 ± 0.0005 Å
α	90°
β	101.284 ± 0.001°
γ	90°
Cell volume	3115.52 ± 0.17 Å³
Cell temperature	120 ± 0.2 K
Ambient diffraction temperature	120 ± 0.2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
178465 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028640.cif
94839	2014-01-28	cif/ Adding structures of 4028640 via cif-deposit CGI script.	4028640.cif