Crystallography Open Database

Information card for entry 4126795

Preview

Coordinates	4126795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H36 Fe N P S
Calculated formula	C34 H36 Fe N P S
SMILES	[Fe]12345([P](c6ccccc6)(c6ccccc6S1)c1ccccc1)([n]1cc(ccc1)C)[c]1([c]2([c]4([c]3([c]51C)C)C)C)C
Title of publication	Iron-Catalyzed 1,2-Selective Hydroboration of N-Heteroarenes.
Authors of publication	Zhang, Fanjun; Song, Heng; Zhuang, Xuewen; Tung, Chen-Ho; Wang, Wenguang
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	18.5491 ± 0.0004 Å
b	9.8654 ± 0.0003 Å
c	15.8227 ± 0.0003 Å
α	90°
β	91.771 ± 0.002°
γ	90°
Cell volume	2894.08 ± 0.12 Å³
Cell temperature	172.99 ± 0.1 K
Ambient diffraction temperature	172.99 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1075
Residual factor for significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.1802
Weighted residual factors for all reflections included in the refinement	0.1963
Goodness-of-fit parameter for all reflections included in the refinement	1.152
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203947 (current)	2017-12-05	cif/ Adding structures of 4126791, 4126792, 4126793, 4126794, 4126795 via cif-deposit CGI script.	4126795.cif