Crystallography Open Database

Information card for entry 4081660

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Coordinates	4081660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H37 Fe2 N O2
Calculated formula	C45 H37 Fe2 N O2
SMILES	c1cccc2C3([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]%11[cH]%10[cH]9[cH]45)c4ccccc4C([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]4[cH]9[cH]%10[cH]%115)(c12)[C@H]1[C@@H]3C(=O)N(C)C1=O.c1ccccc1
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	11.1937 ± 0.0004 Å
b	12.2048 ± 0.0003 Å
c	12.8331 ± 0.0004 Å
α	105.059 ± 0.003°
β	105.084 ± 0.003°
γ	91.805 ± 0.003°
Cell volume	1625.42 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	4081660.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.	4081660.cif