Crystallography Open Database

Information card for entry 7701133

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Coordinates	7701133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 Br Fe
Calculated formula	C20 H15 Br Fe
Title of publication	Ferrocenyl naphthalenes: substituent- and substitution pattern-depending charge transfer studies.
Authors of publication	Preuß, Andrea; Korb, Marcus; Miesel, Dominique; Rüffer, Tobias; Hildebrandt, Alexander; Lang, Heinrich
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	38
Pages of publication	14418 - 14432
a	12.3825 ± 0.0005 Å
b	7.7378 ± 0.0004 Å
c	15.7332 ± 0.0007 Å
α	90°
β	93.903 ± 0.004°
γ	90°
Cell volume	1503.95 ± 0.12 Å³
Cell temperature	130 ± 0.1 K
Ambient diffraction temperature	130 ± 0.1 K
Number of distinct elements	4
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	0.0323
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0555
Weighted residual factors for all reflections included in the refinement	0.0583
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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