Crystallography Open Database

Information card for entry 4128990

Preview

Coordinates	4128990.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	SiP3FeCCH
Formula	C38 H55 Fe P3 Si
Calculated formula	C38 H55 Fe P3 Si
SMILES	[Fe]123([P](c4c([Si]3(c3c([P]2(C(C)C)C(C)C)cccc3)c2c([P]1(C(C)C)C(C)C)cccc2)cccc4)(C(C)C)C(C)C)C#C
Title of publication	Mononuclear Fe(I) and Fe(II) Acetylene Adducts and Their Reductive Protonation to Terminal Fe(IV) and Fe(V) Carbynes.
Authors of publication	Citek, Cooper; Oyala, Paul H.; Peters, Jonas C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	38
Pages of publication	15211 - 15221
a	13.2918 ± 0.0015 Å
b	16.122 ± 0.003 Å
c	17.053 ± 0.003 Å
α	90°
β	93.901 ± 0.005°
γ	90°
Cell volume	3645.8 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	5
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	0.0524
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
222007 (current)	2019-11-03	cif/ Adding structures of 4128990, 4128991, 4128992, 4128993 via cif-deposit CGI script.	4128990.cif