Crystallography Open Database

Information card for entry 4135491

Preview

Coordinates	4135491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H41 Fe O P
Calculated formula	C28 H41 Fe O P
SMILES	[Fe]12345([P](c6c(O1)cccc6)(C1CCCCC1)C1CCCCC1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Iron-Catalyzed Regiodivergent Hydrostannation of Alkynes: Intermediacy of Fe(IV)‒H versus Fe(II)‒Vinylidene
Authors of publication	Liu, Jianguo; Song, Heng; Wang, Tianlin; Jia, Jiong; Tong, Qing-Xiao; Tung, Chen-Ho; Wang, Wenguang
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	10.3021 ± 0.0002 Å
b	15.5176 ± 0.0003 Å
c	15.833 ± 0.0002 Å
α	90°
β	97.035 ± 0.001°
γ	90°
Cell volume	2512.07 ± 0.08 Å³
Cell temperature	172.98 ± 0.1 K
Ambient diffraction temperature	172.98 ± 0.1 K
Number of distinct elements	5
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	0.049
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
260331 (current)	2021-01-01	cif/ Adding structures of 4135490, 4135491, 4135492, 4135493, 4135494, 4135495, 4135496, 4135497 via cif-deposit CGI script.	4135491.cif