Crystallography Open Database

Information card for entry 4089688

Preview

Coordinates	4089688.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Chlorido(methyl 4-oxido-2-benzyl-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide)(?6-p-cymene)ruthenium(II)
Formula	C27 H28 Cl N O5 Ru S
Calculated formula	C27 H28 Cl N O5 Ru S
SMILES	[Ru]123456(Cl)([O]=C(C7N(S(=O)(=O)c8ccccc8C=7O1)Cc1ccccc1)OC)[c]1(C)[cH]2[cH]3[c]4([cH]5[cH]61)C(C)C
Title of publication	Anticancer Ruthenium(η6-p-cymene) Complexes of Nonsteroidal Anti-inflammatory Drug Derivatives
Authors of publication	Aman, Farhana; Hanif, Muhammad; Siddiqui, Waseeq Ahmad; Ashraf, Adnan; Filak, Lukas K.; Reynisson, Jóhannes; Söhnel, Tilo; Jamieson, Stephen M. F.; Hartinger, Christian G.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	19
Pages of publication	5546
a	17.094 ± 0.0005 Å
b	17.4204 ± 0.0004 Å
c	17.4423 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5194 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0248
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.0548
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
243721 (current)	2019-11-26	cif/ Adding structures of 4089686, 4089687, 4089688 via cif-deposit CGI script.	4089688.cif