Crystallography Open Database

Information card for entry 4120942

4120941 << 4120942 >> 4120943

Preview

Coordinates	4120942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H86 Br Cu Ge2 N4 Ni O2
Calculated formula	C71 H86 Br Cu Ge2 N4 Ni O2
Title of publication	From Bis(silylene) and Bis(germylene) Pincer-Type Nickel(II) Complexes to Isolable Intermediates of the Nickel-Catalyzed Sonogashira Cross-Coupling Reaction
Authors of publication	Daniel Gallego; Andreas Brück; Elisabeth Irran; Florian Meier; Martin Kaupp; Matthias Driess; John F. Hartwig
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	15617 - 15626
a	21.6098 ± 0.0002 Å
b	19.9642 ± 0.0002 Å
c	32.5982 ± 0.0002 Å
α	90°
β	102.6 ± 0.001°
γ	90°
Cell volume	13724.9 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
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	0.0676
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1708
Weighted residual factors for all reflections included in the refinement	0.1775
Goodness-of-fit parameter for all reflections included in the refinement	1.681
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178986 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/09.	4120942.cif
107051	2014-03-17	cif/ Adding structures of 4120942 via cif-deposit CGI script.	4120942.cif