Crystallography Open Database

Information card for entry 4081659

Preview

Coordinates	4081659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H22.97 Br0.03 Fe N O2
Calculated formula	C29 H22.9715 Br0.0285 Fe N O2
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	10.2715 ± 0.0001 Å
b	12.30103 ± 0.00008 Å
c	17.3992 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2198.39 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4081659.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.	4081659.cif