Crystallography Open Database

Information card for entry 1505687

Preview

Coordinates	1505687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 B Cl N4 Ru
Calculated formula	C36 H34 B Cl N4 Ru
SMILES	[Ru]12345(Cl)([n]6cc[nH]c6)([n]6cc[nH]c6)[cH]6[cH]1[cH]5[cH]4[cH]3[cH]26.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis, characterization, and in vitro evaluation of novel ruthenium(II) eta6-arene imidazole complexes.
Authors of publication	Vock, Carsten A.; Scolaro, Claudine; Phillips, Andrew D.; Scopelliti, Rosario; Sava, Gianni; Dyson, Paul J.
Journal of publication	Journal of medicinal chemistry
Year of publication	2006
Journal volume	49
Journal issue	18
Pages of publication	5552 - 5561
a	13.3895 ± 0.0017 Å
b	12.5339 ± 0.0009 Å
c	18.671 ± 0.002 Å
α	90°
β	104.039 ± 0.009°
γ	90°
Cell volume	3039.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0762
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.26
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505687.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505687.cif
47659	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505683, 1505684, 1505685, 1505686, 1505687 via cif-deposit CGI script.	1505687.cif