Crystallography Open Database

Information card for entry 4070819

Preview

Coordinates	4070819.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 O6
Calculated formula	C28 H32 O6
SMILES	[C@@H]1(C#CCCCCC#C[C@@H]1c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC.[C@H]1(C#CCCCCC#C[C@H]1c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC
Title of publication	Intramolecular Cyclizations of Co2(CO)6-Complexed Propargyl Radicals: Synthesis ofd,l- andmeso-1,5-Cyclodecadiynes
Authors of publication	Melikyan, Gagik G.; Wild, Christopher; Toure, Pogban
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	7
Pages of publication	1569
a	6.9725 ± 0.0013 Å
b	9.5826 ± 0.0017 Å
c	36.815 ± 0.007 Å
α	90°
β	91.424 ± 0.008°
γ	90°
Cell volume	2459 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.247
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.1817
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
178597 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/08.	4070819.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070819.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070819.cif
42724	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070819 via cif-deposit CGI script.	4070819.cif