Crystallography Open Database

Information card for entry 4121865

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Coordinates	4121865.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H36 Er Si3
Calculated formula	C21 H36 Er Si3
Title of publication	Coupling Strategies to Enhance Single-Molecule Magnet Properties of Erbium-Cyclooctatetraenyl Complexes.
Authors of publication	Le Roy, Jennifer J.; Ungur, Liviu; Korobkov, Ilia; Chibotaru, Liviu F.; Murugesu, Muralee
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	22
Pages of publication	8003
a	16.862 ± 0.0004 Å
b	16.862 ± 0.0004 Å
c	20.2149 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5747.6 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.0658
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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