Crystallography Open Database

Information card for entry 1559971

Preview

Coordinates	1559971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 Fe N2 O4 Si2
Calculated formula	C20 H30 Fe N2 O4 Si2
SMILES	[Fe]1234(C#[O])(C#[O])([C]5(=O)[C]1(=[C]12[C]3(=[C]45[Si](C)(C)C)COC1)[Si](C)(C)C)=C1N(C=CN1C)C
Title of publication	Cyclopentadienone‒NHC iron(0) complexes as low valent electrocatalysts for water oxidation
Authors of publication	Cingolani, Andrea; Gualandi, Isacco; Scavetta, Erika; Cesari, Cristiana; Zacchini, Stefano; Tonelli, Domenica; Zanotti, Valerio; Franchi, Paola; Lucarini, Marco; Sicilia, Emilia; Mazzone, Gloria; Nanni, Daniele; Mazzoni, Rita
Journal of publication	Catalysis Science & Technology
Year of publication	2021
Journal volume	11
Journal issue	4
Pages of publication	1407 - 1418
a	8.4055 ± 0.0006 Å
b	18.3319 ± 0.0012 Å
c	15.0466 ± 0.001 Å
α	90°
β	92.57 ± 0.002°
γ	90°
Cell volume	2316.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0838
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	1.421
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
262466 (current)	2021-03-05	cif/ Updating files of 1559971 Original log message: Adding full bibliography for 1559971.cif.	1559971.cif
260587	2021-01-07	cif/ Adding structures of 1559971 via cif-deposit CGI script.	1559971.cif