Crystallography Open Database

Information card for entry 4306145

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Structure parameters

Formula	C60 H51 Cl3 N9 Nd O3
Calculated formula	C60 H51 Cl3 N9 Nd O3
SMILES	[Nd]123456(Oc7cccc8c7[n]1c(cc8)c1[n]2c2c(n1CCCC)cc(Cl)cc2)(Oc1cccc2c1[n]3c(cc2)c1[n]4c2c(n1CCCC)cc(Cl)cc2)Oc1cccc2c1[n]5c(cc2)c1[n]6c2c(n1CCCC)cc(Cl)cc2
Title of publication	Near-Infrared Luminescence of Nine-Coordinate Neodymium Complexes with Benzimidazole-Substituted 8-Hydroxyquinolines
Authors of publication	Nail M. Shavaleev; Rosario Scopelliti; Frédéric Gumy; Jean-Claude G. Bünzli
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	9055 - 9068
a	13.0964 ± 0.001 Å
b	15.0877 ± 0.0012 Å
c	16.9417 ± 0.0009 Å
α	66.715 ± 0.006°
β	86.99 ± 0.005°
γ	78.926 ± 0.007°
Cell volume	3016.7 ± 0.4 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2209
Residual factor for significantly intense reflections	0.1109
Weighted residual factors for significantly intense reflections	0.2328
Weighted residual factors for all reflections included in the refinement	0.2889
Goodness-of-fit parameter for all reflections included in the refinement	0.952
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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