Crystallography Open Database

Information card for entry 4108714

Preview

Coordinates	4108714.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H36 Cl F N6 O7 Ru
Calculated formula	C39 H36 Cl F N6 O7 Ru
SMILES	c12c3c4cc(c[n]3[Ru]3(C#[O])(n2c2c(c1c1c4C(=O)NC1=O)cc(cc2)O)([n]1cc(ccc1C=[N]3c1ccccc1)N)Cl)F.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C
Title of publication	Targeting Large Kinase Active Site with Rigid, Bulky Octahedral Ruthenium Complexes
Authors of publication	Jasna Maksimoska; Li Feng; Klaus Harms; Chunling Yi; Joseph Kissil; Ronen Marmorstein; Eric Meggers
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	15764 - 15765
a	7.6625 ± 0.0003 Å
b	15.8593 ± 0.0006 Å
c	15.9895 ± 0.0005 Å
α	101.764 ± 0.003°
β	92.604 ± 0.003°
γ	96.27 ± 0.003°
Cell volume	1886.3 ± 0.12 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0616
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
178833 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/87.	4108714.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108714.cif
57082	2012-05-16	cif/ Adding structures of 4108714 via cif-deposit CGI script.	4108714.cif