Crystallography Open Database

Information card for entry 4345132

Preview

Coordinates	4345132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C216 H184 F6 N12 O26 Ru8 S2
Calculated formula	C216 H184 F6 N12 O26 Ru8 S2
SMILES	c12c(cccc1)c1c3c4c5O[Ru]6789%10([n]%11ccc(N%12c%13ccc(cc%13)N%13c%14cc[n](cc%14)[Ru]%14%15%16%17%18%19(Oc%20c%21c%22c(O[Ru]%23%24%25%26%27([n]%28ccc(N(c%29ccc(N(c%30cc[n](cc%30)[Ru]%30%31%32%33%34(Oc3c3c5cccc3)(O1)[cH]1[c]%33([cH]%30[cH]%31[c]%34([cH]%321)C(C)C)C)c1cc[n]([Ru]35%30%31%32%33(Oc%34c%35c%36c(O[Ru]%37%38%39%40%41([n]%42ccc%12cc%42)(Oc%36c%12c%34cccc%12)[cH]%12[c]%40([cH]%41[cH]%39[c]%38([cH]%37%12)C(C)C)C)c%12c(c%35O3)cccc%12)[cH]3[cH]5[c]%30([cH]%31[cH]%32[c]%333C(C)C)C)cc1)cc%29)c1cc[n]([Ru]35%12%29%30%31(Oc%32c%33c(cccc%33)c%33c%34c%32c(O3)c3ccccc3c%34O[Ru]3%32%34%35%36([n]%37ccc%13cc%37)(O%33)[cH]%13[c]%35([cH]3[cH]%32[c]%36([cH]%34%13)C(C)C)C)[cH]3[cH]%29[c]%30([cH]%12[cH]5[c]%313C)C(C)C)cc1)cc%28)(Oc%22c1c%20cccc1)[cH]1[c]%26([cH]%27[cH]%25[c]%24([cH]%231)C(C)C)C)c1c(c%21O%14)cccc1)[cH]1[cH]%15[c]%16([cH]%17[cH]%18[c]%191C(C)C)C)cc%11)(Oc24)[cH]1[cH]8[c]9([cH]7[cH]6[c]%101C)C(C)C.S(=O)(=O)(C(F)(F)F)[O-].C(OCC)C.OC.S(=O)(=O)(C(F)(F)F)[O-].C(OCC)C.OC
Title of publication	Self-Assembly of Discrete Ru(II)8 Molecular Cages and Their in Vitro Anticancer Activity.
Authors of publication	Ajibola Adeyemo, Aderonke; Shettar, Abhijith; Bhat, Imtiyaz Ahmad; Kondaiah, Paturu; Mukherjee, Partha Sarathi
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	1
Pages of publication	608 - 617
a	15.844 ± 0.004 Å
b	18.858 ± 0.005 Å
c	21.373 ± 0.006 Å
α	102.133 ± 0.007°
β	102.954 ± 0.006°
γ	100.508 ± 0.006°
Cell volume	5905 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.1768
Residual factor for significantly intense reflections	0.0944
Weighted residual factors for significantly intense reflections	0.2409
Weighted residual factors for all reflections included in the refinement	0.2767
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
191268 (current)	2017-02-04	cif/ Adding structures of 4345132 via cif-deposit CGI script.	4345132.cif