Crystallography Open Database

Information card for entry 7709930

Preview

Coordinates	7709930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 Fe O3
Calculated formula	C21 H18 Fe O3
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C1=CC(OC1=O)c1ccc(OC)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Iodine-promoted insertion of the oxygen atom from water in η4-vinylketene[Fe(CO)3] complexes
Authors of publication	González-López, Vianney; Resendiz-Lara, Diego; Rosas-Sánchez, Alfredo; Ledesma-Olvera, Lydia G.; Daran, Jean-Claude; Barquera-Lozada, Jose Enrique; López-Cortés, Jose G.; Ortega-Alfaro, M. Carmen
Journal of publication	Dalton Transactions
Year of publication	2022
a	9.0467 ± 0.0003 Å
b	16.3769 ± 0.0005 Å
c	11.6631 ± 0.0004 Å
α	90°
β	102.644 ± 0.003°
γ	90°
Cell volume	1686.06 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0344
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0592
Weighted residual factors for all reflections included in the refinement	0.0628
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
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
274364 (current)	2022-04-06	cif/ Adding structures of 7709929, 7709930 via cif-deposit CGI script.	7709930.cif