Crystallography Open Database

Information card for entry 4068131

Preview

Coordinates	4068131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 Zr
Calculated formula	C22 H28 Zr
Title of publication	Highly Efficient Synthesis ofcis-[3]Cumulenic Diols via Zirconocene-Mediated Coupling of 1,3-Butadiynes with Aldehydes
Authors of publication	Fu, Xiaoping; Yu, Shasha; Fan, Guoqin; Liu, Yuanhong; Li, Yuxue
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	2
Pages of publication	531
a	9.1056 ± 0.0009 Å
b	14.1077 ± 0.0013 Å
c	15.0556 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1934 ± 0.3 Å³
Cell temperature	132 ± 2 K
Ambient diffraction temperature	132 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0209
Residual factor for significantly intense reflections	0.0195
Weighted residual factors for significantly intense reflections	0.0506
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178571 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/81.	4068131.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068131.cif
38089	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4068126, 4068127, 4068128, 4068129, 4068130, 4068131 via cif-deposit CGI script.	4068131.cif