Crystallography Open Database

Information card for entry 4519340

4519339 << 4519340 >> 4519341

Preview

Coordinates	4519340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H50 Fe N4
Calculated formula	C42 H50 Fe N4
SMILES	[Fe]12([N](c3c(C)cccc3C)=C(C)C=C(N1c1c(C)cccc1C)C)N(c1c(C)cccc1C)C(=CC(=[N]2c1c(C)cccc1C)C)C
Title of publication	Iron-Catalyzed H/D Exchange of Primary Silanes, Secondary Silanes, and Tertiary Siloxanes
Authors of publication	Linford-Wood, Thomas G.; Mahon, Mary F.; Grayson, Matthew N.; Webster, Ruth L.
Journal of publication	ACS Catalysis
Year of publication	2022
Pages of publication	2979 - 2985
a	10.9682 ± 0.0001 Å
b	17.6194 ± 0.0002 Å
c	18.8246 ± 0.0002 Å
α	90°
β	95.32 ± 0.001°
γ	90°
Cell volume	3622.24 ± 0.07 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
273247 (current)	2022-03-03	cif/ Adding structures of 4519340 via cif-deposit CGI script.	4519340.cif