Crystallography Open Database

Information card for entry 4344820

Preview

Coordinates	4344820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H58 N9 O13 Sm
Calculated formula	C42 H58 N9 O13 Sm
SMILES	c12cccc3C(=O)NCC(C)(C)CNC(=O)c4cccc5O[Sm]678(O2)([O]=n13)([O]=n45)Oc1cccc(C(=O)NCC(C)(C)CNC(=O)c2cccc(O8)n2=[O]7)n1=[O]6.C[N+](C)(C)C.CCOCC
Title of publication	Effects of Ligand Geometry on the Photophysical Properties of Photoluminescent Eu(III) and Sm(III) 1-Hydroxypyridin-2-one Complexes in Aqueous Solution.
Authors of publication	Daumann, Lena J.; Tatum, David S.; Andolina, Christopher M.; Pacold, Joseph I.; D'Aléo, Anthony; Law, Ga-Lai; Xu, Jide; Raymond, Kenneth N.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	1
Pages of publication	114 - 124
a	13.3434 ± 0.0017 Å
b	13.345 ± 0.003 Å
c	14.6758 ± 0.0018 Å
α	100.121 ± 0.002°
β	116.229 ± 0.002°
γ	91.793 ± 0.002°
Cell volume	2290.1 ± 0.7 Å³
Cell temperature	137 ± 2 K
Ambient diffraction temperature	137 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
175655 (current)	2016-02-04	cif/ Adding structures of 4344820 via cif-deposit CGI script.	4344820.cif