Crystallography Open Database

Information card for entry 4072777

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Coordinates	4072777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H90 Ca5 O6
Calculated formula	C68 H90 Ca5 O6
Title of publication	Heteroleptic Phenylcalcium Derivatives via Metathesis Reactions of PhCa(thf)4I with Potassium Compounds
Authors of publication	Gärtner, Martin; Görls, Helmar; Westerhausen, Matthias
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	4
Pages of publication	1077
a	13.3626 ± 0.0004 Å
b	13.9814 ± 0.0003 Å
c	21.421 ± 0.0006 Å
α	82.71 ± 0.001°
β	75.234 ± 0.001°
γ	64.449 ± 0.001°
Cell volume	3490.74 ± 0.16 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1194
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.1968
Weighted residual factors for all reflections included in the refinement	0.2321
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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