Crystallography Open Database

Information card for entry 1543044

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Structure parameters

Formula	C50 H39 Cl10 N7 O8 Ru
Calculated formula	C50 H39 Cl10 N7 O8 Ru
SMILES	[Ru]123([n]4cccc5ccc6ccc[n]1c6c45)([n]1cccc4ccc5ccc[n]2c5c14)[n]1cccc2ccc4ccc[n]3c4c12.c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)[O-].c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)[O-].C(#N)C.O.O.O.O.O.O
Title of publication	Delivering the cell-impermeable DNA ‘light-switching’ Ru(ii) complexes preferentially into live-cell nucleus via an unprecedented ion-pairing method
Authors of publication	Zhu, Ben-Zhan; Chao, Xi-Juan; Huang, Chun-Hua; Li, Yan
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	7
Pages of publication	4016
a	16.7707 ± 0.0005 Å
b	12.8886 ± 0.0003 Å
c	24.1907 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5228.8 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180.15 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0755
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543044.cif
185118	2016-08-07	cif/ Updating files of 1543044 Original log message: Adding full bibliography for 1543044.cif.	1543044.cif
181837	2016-04-06	cif/ Adding structures of 1543044 via cif-deposit CGI script.	1543044.cif