Crystallography Open Database

Information card for entry 4087651

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Coordinates	4087651.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1734 2-Bromo-1,3-diiodoferrocene at 100K
Chemical name	2-Bromo-1,3-diiodoferrocene
Formula	C10 H7 Br Fe I2
Calculated formula	C10 H7 Br Fe I2
SMILES	[Fe]12345678([c]9([cH]4[cH]3[c]2(I)[c]19Br)I)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Halide-Mediated <i>Ortho</i>-Deprotonation Reactions Applied to the Synthesis of 1,2- and 1,3-Disubstituted Ferrocene Derivatives.
Authors of publication	Zirakzadeh, Afrooz; Herlein, Alexander; Groß, Manuela A; Mereiter, Kurt; Wang, Yaping; Weissensteiner, Walter
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	15
Pages of publication	3820 - 3832
a	7.0176 ± 0.0003 Å
b	16.0517 ± 0.0007 Å
c	10.6927 ± 0.0005 Å
α	90°
β	98.737 ± 0.0011°
γ	90°
Cell volume	1190.5 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0158
Residual factor for significantly intense reflections	0.0151
Weighted residual factors for significantly intense reflections	0.0302
Weighted residual factors for all reflections included in the refinement	0.0304
Goodness-of-fit parameter for all reflections included in the refinement	1.231
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236901 (current)	2019-11-24	cif/ Adding structures of 4087651 via cif-deposit CGI script.	4087651.cif