Crystallography Open Database

Information card for entry 4111866

Preview

Coordinates	4111866.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H8
Calculated formula	C9 H8
Title of publication	An Opened Route to 1,3-Dimethylenecyclobutanes via Sequential Ruthenium-Catalyzed [2 + 2] Cycloaddition of Allenyl Boronate and Palladium Suzuki Coupling
Authors of publication	Emilio Bustelo; Carine Guérot; Alain Hercouet; Bertrand Carboni; Loïc Toupet; Pierre H. Dixneuf
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	11582 - 11583
a	7.6184 ± 0.0006 Å
b	9.5951 ± 0.0007 Å
c	17.0181 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1244.01 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
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	0.1106
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1599
Weighted residual factors for all reflections included in the refinement	0.1953
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178889 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/18.	4111866.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111866.cif
63478	2012-08-01	cif/ Adding structures of 4111866 via cif-deposit CGI script.	4111866.cif