Crystallography Open Database

Information card for entry 4084196

Preview

Coordinates	4084196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 Fe O
Calculated formula	C15 H18 Fe O
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)C(=O)C(C)(C)C
Title of publication	From Ferrocenecarbonitriles to Ferrocenylimines: Synthesis, Structure, and Reaction Chemistry
Authors of publication	Strehler, Frank; Hildebrandt, Alexander; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	16
Pages of publication	4279
a	5.915 ± 0.0002 Å
b	15.6909 ± 0.0006 Å
c	13.4775 ± 0.0005 Å
α	90°
β	92.48 ± 0.003°
γ	90°
Cell volume	1249.7 ± 0.08 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	4
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	0.041
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0768
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178730 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/41.	4084196.cif
123098	2014-09-06	cif/ Updating files of 4084192, 4084193, 4084194, 4084195, 4084196 Original log message: Adding full bibliography for 4084192--4084196.cif.	4084196.cif
122153	2014-08-18	cif/ Adding structures of 4084192, 4084193, 4084194, 4084195, 4084196 via cif-deposit CGI script.	4084196.cif