Crystallography Open Database

Information card for entry 4068128

Preview

Coordinates	4068128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H38 Cl2 O2 Si2
Calculated formula	C30 H38 Cl2 O2 Si2
SMILES	[Si](C(C(=O)c1ccc(Cl)cc1)=C=C=C([Si](C)(C)C(C)(C)C)C(=O)c1ccc(Cl)cc1)(C)(C)C(C)(C)C
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	11.8773 ± 0.0007 Å
b	13.8122 ± 0.0009 Å
c	37.927 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	6222 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	0.903
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4068128.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068128.cif
38089	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4068126, 4068127, 4068128, 4068129, 4068130, 4068131 via cif-deposit CGI script.	4068128.cif