Crystallography Open Database

Information card for entry 4000000

Preview

Coordinates	4000000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 Fe
Calculated formula	C26 H26 Fe
SMILES	C[c]12[c]3(C)[cH]4[c]5([cH]1[Fe]16782345[cH]2[c]1([cH]7[c]8([c]62C)C)c1ccccc1)c1ccccc1
Title of publication	π-Stacking between Pentafluorophenyl and Phenyl Groups as a Controlling Feature of Intra- and Intermolecular Crystal Structure Motifs in Substituted Ferrocenes. Observation of Unexpected Face-to-Face Stacking between Pentafluorophenyl Rings
Authors of publication	Blanchard, Mélanie D.; Hughes, Russell P.; Concolino, Thomas E.; Rheingold, Arnold L.
Journal of publication	Chemistry of Materials
Year of publication	2000
Journal volume	12
Journal issue	6
Pages of publication	1604 - 1610
a	9.6395 ± 0.0002 Å
b	8.0062 ± 0.0002 Å
c	12.7395 ± 0.0002 Å
α	90°
β	97.0381 ± 0.0011°
γ	90°
Cell volume	975.77 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.0656
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1714
Weighted residual factors for all reflections included in the refinement	0.1871
Goodness-of-fit parameter for all reflections included in the refinement	1.484
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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