Crystallography Open Database

Information card for entry 4072775

Preview

Coordinates	4072775.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 Ca O2
Calculated formula	C14 H20 Ca O2
SMILES	[Ca]123456789([O](C)CC[O]9C)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
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	13.5359 ± 0.0008 Å
b	22.616 ± 0.002 Å
c	9.1929 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2814.2 ± 0.4 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1215
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4072775.html