Crystallography Open Database

Information card for entry 4113085

Preview

Coordinates	4113085.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H20 Cl3 N3 O3 Ru
Calculated formula	C31 H20 Cl3 N3 O3 Ru
SMILES	[Ru]12345(n6c7c(c8c6cccc8)c6C(=O)N(C(=O)c6c6ccc[n]1c76)Cc1ccccc1)(C#[O])[cH]1[cH]2[cH]3[cH]4[cH]51.C(Cl)(Cl)Cl
Title of publication	An Organometallic Inhibitor for Glycogen Synthase Kinase 3
Authors of publication	Howard Bregman; Douglas S. Williams; G. Ekin Atilla; Patrick J. Carroll; Eric Meggers
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13594 - 13595
a	11.6076 ± 0.0005 Å
b	17.6809 ± 0.0007 Å
c	27.2021 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	5582.8 ± 0.4 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178901 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/30.	4113085.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113085.cif
65505	2012-09-05	cif/ Adding structures of 4113085 via cif-deposit CGI script.	4113085.cif