Crystallography Open Database

Information card for entry 1518679

Preview

Coordinates	1518679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C254 H317 Cd18 Cl8 N18 O92 Tb6
Calculated formula	C254 H317 Cd18 Cl8 N18 O92 Tb6
SMILES	[Tb]1234567[O]8[Cd]9%10%11%12[O](C)c%13cccc(c8%13)C=[N]7CCCCCC[N]7[Cd]8%13%14%15[O]%16[Tb]%17%18%19([O](c%20cccc(C=7)c%16%20)C)([O]=C(O8)C)([O]=C(O%13)C)[O]7[Cd]8%13%16%20%21[O](C)c%22cccc(c7%22)C=[N]%19CCCCCC[N]7[Cd]%19%22([O]2c2c([O]1C)cccc2C=7)([O]=C(O3)C)([O]4C(=[O]%19)C)[O]1[Cd]23(Cl)([O]=C1C)[O](C)c1cccc4c1[O]2[Cd]127%19%23[O](C)c%24cccc%25c%24[O]2[Tb]2%24%26%27([O]%19=C([O]1%22)C)([O]=C([O]3%23)C)[O](C)c1cccc3c1[O]2[Cd]12%19([O]=C(O%24)C)([O]%26=C(O1)C)[O]=C(C)[O]1[Tb]%22%23%24%26%28%29[Cl][Cd]%30%31([O]=C(O%22)C)([O]=C([O]5%10)C)[O]%23c5c([O]%24C)cccc5C=[N]%31CCCCCC[N]5[Tb]%10%22%23%24%31([O]%32[Cd]%33%34%35([O](c%36cccc(C=5)c%32%36)C)([O]%31=C([O]%34%15)C)[O]5[Cd]%15(Cl)([O]%14C(=[O]%15)C)([O]%35C(=[O]%24)C)[O](C)c%14cccc(c5%14)C=[N]%33CCCCCC[N]%12=Cc5cccc%12[O](C)[Cd]%14(Cl)([O]9c5%12)([O]%30C(=[O]%14)C)[O]%11C(=[O]6)C)[Cl][Cd]569([O]=C(O%23)C)[O]%10c%10c(cccc%10[O]%22C)C=[N]5CCCCCC[N]%29=Cc5cccc%10[O](C)[Cd]1%11%12([O]%26c5%10)[O]1[Cd]5(Cl)([O]2C(=[O]5)C)([O]%11C(=[O]%28)C)[O](C)c2cccc(c12)C=[N]%12CCCCCC[N]1=Cc2cccc5[O](C)[Cd]%10%11(Cl)([O]6C(=[O]%10)C)[O](c25)[Cd]1256%10[O](C(=[O]29)C)[Tb]129%12([O]5c5c(C=[N]1CCCCCC[N]%19=C3)cccc5[O]6C)([O]=C([O]%11%10)C)OC(C)=[O][Cd]13([O]2C(=[O]3)C)([O]%16=C([O]%17%20)C)([O]9c2c(C=[N]1CCCCCC[N]%27=C%25)cccc2[O]%12C)[O]1[Cd]2(Cl)([O]%21c3c(C=[N]8CCCCCC[N]7=C4)cccc3[O]2C)([O]=C1C)[O]%13C(=[O]%18)C
Title of publication	Lanthanide nano-drums: a new class of molecular nanoparticles for potential biomedical applications
Authors of publication	Jones, Richard A.; Gnanam, Annie J.; Arambula, Jonathan F.; Jones, Jessica N.; Swaminathan, Jagannath; Yang, Xiaoping; Schipper, Desmond; Hall, Justin W.; DePue, Lauren J.; Dieye, Yakhya; Vadivelu, Jamuna; Chandler, Don J.; Marcotte, Edward M.; Sessler, Jonathan L.; Ehrlich, Lauren I. R.; Brown, Katherine A.
Journal of publication	Faraday Discuss.
Year of publication	2014
a	51.114 ± 0.007 Å
b	51.114 ± 0.007 Å
c	24.362 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	55122 ± 16 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	0.0939
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1819
Weighted residual factors for all reflections included in the refinement	0.1984
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation wavelength	0.710747 Å
Diffraction radiation type	MoKα
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.	1518679.cif
131231	2015-02-06	cif/ Adding structures of 1518679 via cif-deposit CGI script.	1518679.cif