Crystallography Open Database

Information card for entry 4076821

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Coordinates	4076821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H78 Br3 Mg2 N8 Sc
Calculated formula	C41 H77 Br3 Mg2 N8 Sc
Title of publication	Stabilization of a Diamagnetic ScIBr Molecule in a Sandwich-Like Structure†
Authors of publication	Neculai, Ana Mirela; Neculai, Dante; Roesky, Herbert W.; Magull, Jörg; Baldus, Marc; Andronesi, Ovidiu; Jansen, Martin
Journal of publication	Organometallics
Year of publication	2002
Journal volume	21
Journal issue	13
Pages of publication	2590
a	21.576 ± 0.0012 Å
b	12.9704 ± 0.0007 Å
c	17.734 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4962.8 ± 0.4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	63
Hermann-Mauguin space group symbol	C m c m
Hall space group symbol	-C 2c 2
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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