Crystallography Open Database

Information card for entry 4113142

Preview

Coordinates	4113142.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-ferrocenyl-2-4-diisopropylidenecycloheptanone
Formula	C23 H28 Fe O
Calculated formula	C23 H28 Fe O
SMILES	O=C1C(=C(C)C)CC(=C(C)C)CC(C1)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91
Title of publication	Specific Synthesis of 1,2- and 1,3-Dialkylidenecycloheptanes by [3+2+2] Cyclization of Alkenyl Fischer Carbene Complexes and Allenes
Authors of publication	José Barluenga; Rubén Vicente; Pablo Barrio; Luis A. López; Miguel Tomás; Javier Borge
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	14354 - 14355
a	21.563 ± 0.0002 Å
b	9.077 ± 0.0002 Å
c	10.099 ± 0.0007 Å
α	90°
β	101.49 ± 0.0011°
γ	90°
Cell volume	1937.04 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0897
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.1777
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
178902 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/31.	4113142.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113142.cif
65563	2012-09-05	cif/ Adding structures of 4113142 via cif-deposit CGI script.	4113142.cif