Crystallography Open Database

Information card for entry 4519338

4519337 << 4519338 >> 4519339

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Coordinates	4519338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H41 B Fe N2
Calculated formula	C29 H41 B Fe N2
SMILES	[Fe]12([H][B]3([H]1)C1CCCC3CCC1)[N](c1c(cccc1C)C)=C(C)C=C(N2c1c(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	18.1664 ± 0.0002 Å
b	12.4604 ± 0.0002 Å
c	23.9387 ± 0.0003 Å
α	90°
β	94.823 ± 0.001°
γ	90°
Cell volume	5399.59 ± 0.13 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
273246 (current)	2022-03-03	cif/ Adding structures of 4519336, 4519337, 4519338, 4519339 via cif-deposit CGI script.	4519338.cif