Crystallography Open Database

Information card for entry 4028643

Preview

Coordinates	4028643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H39 Cl2 N2 Na O13
Calculated formula	C30 H39 Cl2 N2 Na O13
SMILES	c12[n+](c(/C=C/c3cc4[O]5CC[O]6CC[O]7CC[O]8[Na]9567(OCl(=[O]9)(=O)=O)[O](CCN(c4cc3)C)CC8)ccc1cccc2)CC.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	8.3396 ± 0.0006 Å
b	9.657 ± 0.0008 Å
c	21.7107 ± 0.0017 Å
α	94.045 ± 0.004°
β	99.674 ± 0.004°
γ	100.827 ± 0.004°
Cell volume	1683.5 ± 0.2 Å³
Cell temperature	120 ± 0.2 K
Ambient diffraction temperature	120 ± 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	0.1726
Residual factor for significantly intense reflections	0.1069
Weighted residual factors for significantly intense reflections	0.2009
Weighted residual factors for all reflections included in the refinement	0.2193
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4028643.cif
94842	2014-01-28	cif/ Adding structures of 4028643 via cif-deposit CGI script.	4028643.cif