Crystallography Open Database

Information card for entry 4126791

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Coordinates	4126791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H58 Fe2 N2 P2 S2
Calculated formula	C56 H58 Fe2 N2 P2 S2
SMILES	[c]12([c]3(C)[Fe]4562([c]1([c]6([c]35C)C)C)([N]#[N][Fe]12356([c]7([c]1([c]2([c]3([c]57C)C)C)C)C)[P](c1c(S6)cccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1c(S4)cccc1)c1ccccc1)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	11.3448 ± 0.0009 Å
b	18.975 ± 0.0014 Å
c	12.4207 ± 0.0009 Å
α	90°
β	117.621 ± 0.005°
γ	90°
Cell volume	2369.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.1198
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4126791.cif