Crystallography Open Database

Information card for entry 4103969

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Coordinates	4103969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H66 Ca2 O6
Calculated formula	C48 H66 Ca2 O6
Title of publication	Stable "Inverse" Sandwich Complex with Unprecedented Organocalcium(I): Crystal Structures of [(thf)2Mg(Br)-C6H2-2,4,6-Ph3] and [(thf)3Ca{μ-C6H3-1,3,5-Ph3}Ca(thf)3]
Authors of publication	Sven Krieck; Helmar Görls; Lian Yu; Markus Reiher; Matthias Westerhausen
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	2977 - 2985
a	14.3116 ± 0.0016 Å
b	14.3116 ± 0.0016 Å
c	13.612 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	2414.5 ± 0.5 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.1435
Residual factor for significantly intense reflections	0.1057
Weighted residual factors for significantly intense reflections	0.2877
Weighted residual factors for all reflections included in the refinement	0.3328
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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