Crystallography Open Database

Information card for entry 4132066

4132065 << 4132066 >> 4132067

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Coordinates	4132066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H43 Fe N2 P Si
Calculated formula	C29 H43 Fe N2 P Si
SMILES	[Fe]1234([P](C)(C(C)C)C(C)C)([SiH](c5ccccc5)c5ccccc5)([N]#N)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Base-Free Iron Hydrosilylene Complexes via an α-Hydride Migration that Induces Spin Pairing.
Authors of publication	Smith, Patrick W.; Tilley, T. Don
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	11
Pages of publication	3880 - 3883
a	10.3308 ± 0.0012 Å
b	10.7423 ± 0.0012 Å
c	13.3532 ± 0.0015 Å
α	77.326 ± 0.002°
β	83.547 ± 0.002°
γ	74.207 ± 0.002°
Cell volume	1389 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.066
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242108 (current)	2019-11-25	cif/ Adding structures of 4132066 via cif-deposit CGI script.	4132066.cif