Crystallography Open Database

Information card for entry 4129467

Preview

Coordinates	4129467.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	neijk42
Formula	C72 H103 Br Fe O P2
Calculated formula	C72 H103 Br Fe O P2
Title of publication	Iron(II) Active Species in Iron-Bisphosphine Catalyzed Kumada and Suzuki-Miyaura Cross-Couplings of Phenyl Nucleophiles and Secondary Alkyl Halides.
Authors of publication	Daifuku, Stephanie L.; Kneebone, Jared L.; Snyder, Benjamin E. R.; Neidig, Michael L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	35
Pages of publication	11432 - 11444
a	31.239 ± 0.007 Å
b	14.82 ± 0.004 Å
c	15.184 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	7030 ± 3 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1208
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
240182 (current)	2019-11-25	cif/ Adding structures of 4129467 via cif-deposit CGI script.	4129467.cif