Crystallography Open Database

Information card for entry 4314120

Preview

Coordinates	4314120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H34 N6 S4
Calculated formula	C26 H34 N6 S4
Title of publication	Elite New Anion Ligands: Polythioamide Macrocycles
Authors of publication	Md. Alamgir Hossain; Sung Ok Kang; José M. Llinares; Douglas Powell; Kristin Bowman-James
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	5043 - 5045
a	7.7444 ± 0.0006 Å
b	20.3145 ± 0.0015 Å
c	9.0829 ± 0.0007 Å
α	90°
β	102.658 ± 0.002°
γ	90°
Cell volume	1394.22 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0477
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
179211 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/41.	4314120.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4314120.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314120.cif
7192	2011-01-13	../uploads/cif-deposit/cod/cif Adding structures of 4314120 via cif-deposit CGI script.	4314120.cif