Crystallography Open Database

Information card for entry 4126793

Preview

Coordinates	4126793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H36 Fe N P S
Calculated formula	C37 H36 Fe N P S
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Fe]12345([n]2cc3ccccc3cc2)[P](c2c(cccc2)S1)(c1ccccc1)c1ccccc1)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	20.803 ± 0.004 Å
b	9.7913 ± 0.0011 Å
c	15.7087 ± 0.0017 Å
α	90°
β	106.209 ± 0.016°
γ	90°
Cell volume	3072.5 ± 0.8 Å³
Cell temperature	192.99 ± 0.1 K
Ambient diffraction temperature	192.99 ± 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	0.1142
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4126793.cif