Crystallography Open Database

Information card for entry 1543020

Preview

Coordinates	1543020.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Et4N][Fe4N(CO)11PPh3]
Formula	C41 H43 Fe4 N2 O12 P
Calculated formula	C41 H43 Fe4 N2 O12 P
SMILES	[Fe]12([Fe]34([Fe]51([Fe]3([N]245)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O].O1CCCC1.[N+](CC)(CC)(CC)CC
Title of publication	A pendant proton shuttle on [Fe4N(CO)12]−alters product selectivity in formate vs. H2production via the hydride [H‒Fe4N(CO)12]−
Authors of publication	Loewen, Natalia D.; Thompson, Emily J.; Kagan, Michael; Banales, Carolina L.; Myers, Thomas W.; Fettinger, James C.; Berben, Louise A.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	4
Pages of publication	2728
a	25.63 ± 0.002 Å
b	10.6233 ± 0.0008 Å
c	31.622 ± 0.002 Å
α	90°
β	95.408 ± 0.001°
γ	90°
Cell volume	8571.6 ± 1.1 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0264
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0572
Weighted residual factors for all reflections included in the refinement	0.059
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
181482 (current)	2016-04-05	cif/ Adding structures of 1543019, 1543020 via cif-deposit CGI script.	1543020.cif