Crystallography Open Database

Information card for entry 4308243

Preview

Coordinates	4308243.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H36 F9 Fe2 N2 Nd O6 S3
Calculated formula	C60 H36 F9 Fe2 N2 Nd O6 S3
SMILES	c12c3cc(c[n]2[Nd]245([n]6cc(cc(c16)cc3)C#C[c]13[cH]6[cH]7[cH]8[cH]1[Fe]19%10%113678[cH]3[cH]%11[cH]%10[cH]9[cH]13)(OC(=CC(C(F)(F)F)=[O]2)c1cccs1)(OC(=CC(C(F)(F)F)=[O]4)c1cccs1)OC(=CC(C(F)(F)F)=[O]5)c1cccs1)C#C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
Title of publication	Rare-Earth Complexes of Ferrocene-Containing Ligands: Visible-Light Excitable Luminescent Materials
Authors of publication	Yao-Feng Yuan; Thomas Cardinaels; Kyra Lunstroot; Kristof Van Hecke; Luc Van Meervelt; Christiane Görller-Walrand; Koen Binnemans; Peter Nockemann
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	5302 - 5309
a	14.5049 ± 0.0002 Å
b	15.6998 ± 0.0002 Å
c	15.9769 ± 0.0003 Å
α	119.147 ± 0.001°
β	114.041 ± 0.001°
γ	90.289 ± 0.001°
Cell volume	2805.96 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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