Crystallography Open Database

Information card for entry 4081658

Preview

Coordinates	4081658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 Fe O4
Calculated formula	C36 H36 Fe O4
SMILES	c1cccc2c1C1(c3ccccc3C2C(=C1C(=O)OC)C(=O)OC)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61.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	10.66116 ± 0.00005 Å
b	19.01487 ± 0.00007 Å
c	14.44604 ± 0.00006 Å
α	90°
β	100.277 ± 0.0004°
γ	90°
Cell volume	2881.52 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4081658.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.	4081658.cif