Crystallography Open Database

Information card for entry 1556612

Preview

Coordinates	1556612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C116 H112 F12 N4 O24 Ru4 S4
Calculated formula	C116 H112 F12 N4 O24 Ru4 S4
SMILES	C12C3=[O][Ru]45678([c]9([cH]8[cH]7[c]6([cH]5[cH]49)C)C(C)C)([n]4cccc(c4)C#Cc4c5ccccc5c(c5ccccc45)C#Cc4ccc[n](c4)[Ru]456789([c]%10([cH]4[cH]5[c]6([cH]7[cH]8%10)C)C(C)C)[O]=C4C(O9)=[O][Ru]56789([c]%10([cH]9[cH]8[c]7([cH]6[cH]5%10)C)C(C)C)([n]5cccc(C#Cc6c7c(c(C#Cc8ccc[n](c8)[Ru]89%10%11%12([c]%13([cH]8[cH]9[c]%10([cH]%11[cH]%12%13)C)C(C)C)([O]=2)O3)c2c6cccc2)cccc7)c5)O4)O1.O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Arene Ruthenium Metalla-Assemblies with Anthracene Moieties for PDT Application
Authors of publication	Gaschard, M.; Nehzat, F.; Cheminel, T.; Therrien, B.
Journal of publication	Inorganics
Year of publication	2018
Journal volume	6
Pages of publication	97
a	16.0557 ± 0.0011 Å
b	20.7694 ± 0.0015 Å
c	21.3136 ± 0.0014 Å
α	115.639 ± 0.005°
β	98.267 ± 0.005°
γ	101.194 ± 0.006°
Cell volume	6073.6 ± 0.8 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.2609
Residual factor for significantly intense reflections	0.0911
Weighted residual factors for significantly intense reflections	0.2228
Weighted residual factors for all reflections included in the refinement	0.2939
Goodness-of-fit parameter for all reflections included in the refinement	0.836
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
245250 (current)	2019-12-17	cif/ Adding structures of 1556612, 1556613 via cif-deposit CGI script.	1556612.cif