Crystallography Open Database

Information card for entry 1550599

Preview

Coordinates	1550599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H36 Cl4 N22 Ru2
Calculated formula	C64 H36 Cl4 N22 Ru2
SMILES	[Ru]123([n]4ccnc5ccc6ncc[n]1c6c45)([n]1ccnc4ccc5ncc[n]2c5c14)[n]1cccc2c1c1[n]3cccc1c1nc3c(nc21)c1ccc[n]2[Ru]45([n]6c(c3ccc6)c12)([n]1ccnc2ccc3ncc[n]4c3c12)[n]1ccnc2ccc3ncc[n]5c3c12.[Cl-].[Cl-].[Cl-].[Cl-]
Title of publication	A dinuclear ruthenium(II) phototherapeutic that targets duplex and quadruplex DNA
Authors of publication	Archer, Stuart; Raza, Ahtasham; Dröge, Fabian; Robertson, Craig C.; Auty, Alexander J.; Chekulaev, Dimitri M.; Weinstein, Julia; Keane, Theo; Meijer, Anthony J. H. M.; Haycock, John; MacNeil, Sheila; Thomas, Jim A.
Journal of publication	Chemical Science
Year of publication	2019
a	12.9007 ± 0.0013 Å
b	14.8064 ± 0.0014 Å
c	18.5391 ± 0.0016 Å
α	89.44 ± 0.006°
β	81.175 ± 0.005°
γ	87.749 ± 0.006°
Cell volume	3496.6 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1383
Residual factor for significantly intense reflections	0.0927
Weighted residual factors for significantly intense reflections	0.225
Weighted residual factors for all reflections included in the refinement	0.2553
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
213689 (current)	2019-02-19	cif/ Adding structures of 1550599 via cif-deposit CGI script.	1550599.cif