Crystallography Open Database

Information card for entry 1517077

Preview

Coordinates	1517077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C270.75 H371 Cd18 Cl8 N18 O105.92 Tb6
Calculated formula	C270.75 H371 Cd18 Cl8 N18 O105.917 Tb6
SMILES	[Tb]1234567[O]=C(C)[O]8[Cd]9%10%11%12[N]%13=Cc%14cccc%15[O](C)[Cd]8%16(Cl)([O]%11c%14%15)[O](C(=[O]%16)C)[Cd]8%11%14%15([O]=C([O]7%12)C)[Tb]7%12%16%17%18([Cl]8)([O]=C(O%11)C)[O]8[Cd]%11%19%20%21[N]%22=Cc%23cccc%24[O](C)[Cd]%25(Cl)([O]%11c%23%24)([O]%19C(=[O]7)C)[O](C(=[O]%25)C)[Cd]7%11%19%23([O]=C8C)[O]=C(C)O[Tb]8%24%25%26%27([O]7C(=[O]%11)C)[O]=C(C)[O]7[Cd]%11%28%29%30[N]%31=Cc%32cccc%33[O](C)[Cd]7%34(Cl)([O]%11c%32%33)[O](C(=[O]%34)C)[Cd]7%11(OC(=[O]5)C)([O]6C(=[O]%11)C)([O]=C([O]%24%29)C)[N](=Cc5cccc([O]3C)c5[O]47)CCCCCC[N]3[Tb]4567%11%24[O]%29c%32c(C=3)cccc%32[O](C)[Cd]%293%32%33[N](CCCCCC%31)=Cc%29cccc%31[O](C)[Cd]%34(Cl)([O]%32c%29%31)([O]3C(=[O]5)C)[O](C(=[O]%34)C)[Cd]35%29%31([O]=C([O]6%33)C)[O]=C(C)O[Tb]6%32%33%34([O]3c3c(C=[N]5CCCCCC[N]%25=Cc5cccc([O]%30C)c5[O]%26%28)cccc3[O]6C)([O]%31C(=[O]%29)C)[O]3[Cd]56%25([O]%32c%26c(C=[N]%33CCCCCC[N]%19=Cc%19cccc([O]%27C)c%19[O]8%23)cccc%26[O]5C)[N](CCCCCC%22)=Cc5cccc8[O](C)[Cd]%19(Cl)([O]6c58)([O]%25C(=[O]%34)C)[O](C(=[O]%19)C)[Cd]568([O]=C3C)[Cl][Tb]3%19%22%23([O]6c6c(cccc6[O]3C)C=[N]8CCCCCC[N]%12=Cc3cccc([O]%20C)c3[O]%16%21)([O]=C(O5)C)[O]=C(C)[O]3[Cd]568([O]%19c%12c(C=[N]%22CCCCCC[N]%15=Cc%15cccc([O]%17C)c%15[O]%14%18)cccc%12[O]5C)[N](CCCCCC%13)=Cc5cccc%12[O](C)[Cd]3%13(Cl)([O]6c5%12)[O](C(=[O]%13)C)[Cd]3([O]=C(O7)C)(OC(=[O]%11)C)([O]=C([O]8%23)C)[N](CCCCCC[N]1=Cc1cccc([O]9C)c1[O]2%10)=Cc1cccc([O]%24C)c1[O]34.O(CC)CC.O(CC)CC.OC.OC.OC.OC.OC.OC.OC.O.O.O.O.O.OC
Title of publication	FD175: Lanthanide Nano-drums: A New Class of Molecular Nanoparticles for Potential Biomedical Applications
Authors of publication	Jones, Richard A.; Gnanam, Annie J.; Arambula, Jonathan; Jones, Jessica N.; Swaminathan, Jagannath; yang, xiao ping; Schipper, Desmond; Hall, Justin Walker; DePue, Lauren J.; Marcotte, Edward; Sessler, Jonathan; Ehrlich, Lauren I.; Brown, Katherine A.; Dieye, Yahkya; Vadivelu, Jamuna; Chandler, Don J.
Journal of publication	Faraday Discussions
Year of publication	2014
a	51.114 ± 0.008 Å
b	51.114 ± 0.008 Å
c	24.362 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	55122 ± 17 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 1 K
Number of distinct elements	7
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.1155
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1754
Weighted residual factors for all reflections included in the refinement	0.2225
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.710747 Å
Diffraction radiation type	MoKα
Suboptimal structure of	1518679
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1517077.cif
131242	2015-02-06	cif/1/ (saulius@koala.ibt.lt) Marking two structures previously deposited from the 10.1039/C4FD00117F paper as having "related optimal" equivalents.	1517077.cif
120029	2014-07-11	cif/ Adding structures of 1517077 via cif-deposit CGI script.	1517077.cif