Crystallography Open Database

Information card for entry 4028641

Preview

Coordinates	4028641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H37 Ba Cl3 N2 O18 S
Calculated formula	C26 H37 Ba Cl3 N2 O18 S
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	8.7392 ± 0.0008 Å
b	12.4179 ± 0.0011 Å
c	17.0087 ± 0.0015 Å
α	75.226 ± 0.004°
β	80.385 ± 0.004°
γ	84.548 ± 0.004°
Cell volume	1757.1 ± 0.3 Å³
Cell temperature	120 ± 0.2 K
Ambient diffraction temperature	120 ± 0.2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1734
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for significantly intense reflections	0.1862
Weighted residual factors for all reflections included in the refinement	0.2162
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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
189187 (current)	2016-12-18	cif/4/02/ (antanas@kurmis) Marking attached hydrogen atoms in entries 4028641, 4028642, 4028644.	4028641.cif
178465	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.	4028641.cif
94840	2014-01-28	cif/ Adding structures of 4028641 via cif-deposit CGI script.	4028641.cif