Crystallography Open Database

Information card for entry 4082823

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Coordinates	4082823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H19 Br F6 Fe2
Calculated formula	C28 H19 Br F6 Fe2
Title of publication	Substituent Influence on Charge Transfer Interactions in α,α′-Diferrocenylthiophenes
Authors of publication	Speck, J. Matthäus; Korb, Marcus; Rüffer, Tobias; Hildebrandt, Alexander; Lang, Heinrich
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	18
Pages of publication	4813
a	9.65 ± 0.0002 Å
b	20.1919 ± 0.0004 Å
c	12.0152 ± 0.0003 Å
α	90°
β	97.415 ± 0.002°
γ	90°
Cell volume	2321.61 ± 0.09 Å³
Cell temperature	105.8 ± 1 K
Ambient diffraction temperature	105.5 ± 1 K
Number of distinct elements	5
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	0.0365
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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