Crystallography Open Database

Information card for entry 4314119

Preview

Structure parameters

Formula	C35 H42 N12 S6
Calculated formula	C35 H42 N12 S6
SMILES	S=C1NCCN2CCNC(=S)c3nc(C(=S)NCCN(CCNC(=S)c4nc1ccc4)CCNC(=S)c1nc(C(=S)NCC2)ccc1)ccc3.N#CC
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	12.0283 ± 0.0012 Å
b	12.1094 ± 0.0012 Å
c	14.0344 ± 0.0013 Å
α	84.979 ± 0.002°
β	79.876 ± 0.002°
γ	78.866 ± 0.002°
Cell volume	1971.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4314119.cif
179211	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.	4314119.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4314119.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314119.cif
7191	2011-01-13	../uploads/cif-deposit/cod/cif Adding structures of 4314119 via cif-deposit CGI script.	4314119.cif