Crystallography Open Database

Information card for entry 8106645

Preview

Coordinates	8106645.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(5-Methyl-1,2,4-oxadiazol-3-yl)ferrocene
Formula	C13 H12 Fe N2 O
Calculated formula	C13 H12 Fe N2 O
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1noc(n1)C)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	The crystal structure of (5-methyl-1,2,4-oxadiazol-3-yl)ferrocene, C13H12FeN2O
Authors of publication	Škoch, Karel; Císařová, Ivana; Štěpnička, Petr
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	4
Pages of publication	693 - 695
a	5.9035 ± 0.0002 Å
b	20.7111 ± 0.0006 Å
c	9.1403 ± 0.0003 Å
α	90°
β	90.0762 ± 0.0016°
γ	90°
Cell volume	1117.57 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.035
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0656
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
288183 (current)	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name.	8106645.cif
280724	2023-02-01	cif/ Adding structures of 8106645 via cif-deposit CGI script.	8106645.cif