Crystallography Open Database

Information card for entry 4310778

Preview

Coordinates	4310778.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H23 Ca Cl2 N7 O9 S3
Calculated formula	C18 H23 Ca Cl2 N7 O9 S3
SMILES	[Ca]123456([OH2])[N](CC[N]1=Cc1scc[n]21)(CC[N]3=Cc1scc[n]41)CC[N]5=Cc1scc[n]61.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	A Thiazole-containing Tripodal Ligand: Synthesis, Characterization, and Interactions with Metal Ions and Matrix Metalloproteinases
Authors of publication	Hongshan He; Douglas P. Linder; Kenton R. Rodgers; Indrani Chakraborty; Atta M. Arif
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	2392 - 2401
a	9.4379 ± 0.0002 Å
b	10.0327 ± 0.0003 Å
c	15.5197 ± 0.0004 Å
α	87.8463 ± 0.0013°
β	82.386 ± 0.0015°
γ	70.7546 ± 0.0014°
Cell volume	1375.14 ± 0.06 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0451
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179146 (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 4/31/07.	4310778.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310778.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310778.cif
2270	2010-11-10	../uploads/cif-deposit/cod/cif Adding structures of 4310778 via cif-deposit CGI script.	4310778.cif