Crystallography Open Database

Information card for entry 4084524

Preview

Coordinates	4084524.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Fe O
Calculated formula	C16 H18 Fe O
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C/C(=C/C(=O)C)C
Title of publication	Gold-Catalyzed C‒H Bond Functionalization of Metallocenes: Synthesis of Densely Functionalized Ferrocene Derivatives
Authors of publication	López, Enol; Lonzi, Giacomo; López, Luis A.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	21
Pages of publication	5924
a	16.1282 ± 0.0003 Å
b	9.6164 ± 0.0002 Å
c	8.9291 ± 0.0002 Å
α	90°
β	98.106 ± 0.001°
γ	90°
Cell volume	1371.02 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0299
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0727
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178734 (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 4/08/45.	4084524.cif
127210	2014-11-12	cif/ Updating files of 4084524, 4084525 Original log message: Adding full bibliography for 4084524--4084525.cif.	4084524.cif
125518	2014-10-17	cif/ Adding structures of 4084524, 4084525 via cif-deposit CGI script.	4084524.cif