Crystallography Open Database

Information card for entry 4081667

Preview

Coordinates	4081667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H26 Fe
Calculated formula	C32 H26 Fe
SMILES	c1cccc2c1C1(c3ccccc3C2c2c1cc(C)c(C)c2)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61
Title of publication	Diels‒Alder Reactions of 9-Ferrocenyl- and 9,10-Diferrocenylanthracene: Steric Control of 9,10- versus 1,4-Cycloaddition
Authors of publication	Nikitin, Kirill; Müller-Bunz, Helge; McGlinchey, Michael J.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	20
Pages of publication	6118
a	9.5507 ± 0.0001 Å
b	11.315 ± 0.0002 Å
c	11.9113 ± 0.0002 Å
α	102.164 ± 0.001°
β	109.732 ± 0.001°
γ	104.203 ± 0.001°
Cell volume	1112.15 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
178705 (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 4/08/16.	4081667.cif
89781	2013-11-10	cif/ Adding structures of 4081657, 4081658, 4081659, 4081660, 4081661, 4081662, 4081663, 4081664, 4081665, 4081666, 4081667, 4081668, 4081669 via cif-deposit CGI script.	4081667.cif