Crystallography Open Database

Information card for entry 4132065

4132064 << 4132065 >> 4132066

Preview

Coordinates	4132065.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H57 Fe N2 P Si
Calculated formula	C32 H57 Fe N2 P Si
SMILES	[Fe]1234([P](C(C)C)(C)C(C)C)([SiH2]c5c(cc(cc5C(C)C)C(C)C)C(C)C)([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	15.6114 ± 0.0011 Å
b	26.303 ± 0.002 Å
c	16.3706 ± 0.0012 Å
α	90°
β	90.023 ± 0.001°
γ	90°
Cell volume	6722.2 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.086
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
251896 (current)	2020-05-08	cif/4 Fixing Z values and formulae	4132065.cif
242107	2019-11-25	cif/ Adding structures of 4132065 via cif-deposit CGI script.	4132065.cif