Crystallography Open Database

Information card for entry 4088937

Preview

Coordinates	4088937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H25 Fe N O2
Calculated formula	C26 H25 Fe N O2
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49C1=NCCO1)[cH]1[c]28[c]7([cH]6[cH]51)[C@](O)(C1=C2CCCC1)c1ccccc1
Title of publication	Palladium(0)-Catalyzed Asymmetric C‒H Alkenylation for Efficient Synthesis of Planar Chiral Ferrocenes
Authors of publication	Gao, De-Wei; Gu, Yiting; Wang, Shao-Bo; Gu, Qing; You, Shu-Li
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	18
Pages of publication	3227
a	10.5015 ± 0.0008 Å
b	15.2421 ± 0.0011 Å
c	12.9606 ± 0.001 Å
α	90°
β	90.147 ± 0.002°
γ	90°
Cell volume	2074.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0638
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
237893 (current)	2019-11-24	cif/ Adding structures of 4088937 via cif-deposit CGI script.	4088937.cif