Crystallography Open Database

Information card for entry 8104920

Preview

Coordinates	8104920.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	butyrylferrocene
Chemical name	butyrylferrocene
Formula	C14 H16 Fe O
Calculated formula	C14 H16 Fe O
SMILES	[Fe]12345678([c]9(C(=O)CCC)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	The crystal structure of butyrylferrocene, C14H16FeO
Authors of publication	Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	193 - 195
a	5.6954 ± 0.0003 Å
b	10.0307 ± 0.0006 Å
c	20.4422 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1167.84 ± 0.12 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.0559
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
274074 (current)	2022-03-29	cif/ Adding structures of 8104920 via cif-deposit CGI script.	8104920.cif