Crystallography Open Database

Information card for entry 8102595

Preview

Coordinates	8102595.cif

Structure parameters

Chemical name	<i>rac</i>-2-(methylthio)propanoylferrocene, C~14~H~16~FeOS
Formula	C14 H16 Fe O S
Calculated formula	C14 H16 Fe O S
SMILES	[Fe]12345678([c]9([cH]1[cH]3[cH]5[cH]29)C(=O)C(SC)C)[cH]1[cH]6[cH]7[cH]8[cH]41
Title of publication	Crystal structure of rac-2-(methylthio)propanoylferrocene, C14H16FeOS
Authors of publication	Danijela Ilic; Volker Kahlenberg; Gerhard Laus; Smiljka Milisavljevic; Rastko D. Vukicevic
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	4
Pages of publication	711
a	12.6757 ± 0.0009 Å
b	5.7043 ± 0.0005 Å
c	18.0618 ± 0.0011 Å
α	90°
β	103.151 ± 0.007°
γ	90°
Cell volume	1271.73 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0379
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102595.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102595.cif
13334	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102595 via cif-deposit CGI script.	8102595.cif