Crystallography Open Database

Information card for entry 4080085

Preview

Coordinates	4080085.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1608 ww magr141 (SFc)-FcBrI
Chemical name	(S~Fc~)-2-Bromo-1-iodoferrocene
Formula	C10 H8 Br Fe I
Calculated formula	C10 H8 Br Fe I
SMILES	I[c]12[cH]3[Fe]4567891([c]2(Br)[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61
Title of publication	Biferrocene-Based Diphosphine Ligands: Synthesis and Application of Walphos Analogues in Asymmetric Hydrogenations
Authors of publication	Zirakzadeh, Afrooz; Groß, Manuela A.; Wang, Yaping; Mereiter, Kurt; Spindler, Felix; Weissensteiner, Walter
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	4
Pages of publication	1075
a	9.6837 ± 0.0005 Å
b	10.3437 ± 0.0005 Å
c	10.3664 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1038.35 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0141
Residual factor for significantly intense reflections	0.0139
Weighted residual factors for significantly intense reflections	0.0347
Weighted residual factors for all reflections included in the refinement	0.0348
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
178689 (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 4/08/00.	4080085.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4080085.cif
75526	2013-03-10	cif/ Adding structures of 4080085, 4080086, 4080087, 4080088, 4080089, 4080090 via cif-deposit CGI script.	4080085.cif