Crystallography Open Database

Information card for entry 4027357

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Coordinates	4027357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Br2 Fe
Calculated formula	C18 H16 Br2 Fe
SMILES	Br[c]12[Fe]3456789([c]1([cH]5[cH]4[cH]23)[C@@H](C)c1c(Br)cccc1)[cH]1[cH]6[cH]7[cH]8[cH]91
Title of publication	Stereochemistry of Substitution of the α-Dimethylamino Group by Dialkylzinc in Chiral Benzylferrocene
Authors of publication	Tatsuki Takahashi; Takashi Konno; Kenichi Ogata; Shin-ichi Fukuzawa
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6638 - 6642
a	7.8693 ± 0.0009 Å
b	11.3517 ± 0.0012 Å
c	17.9846 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1606.6 ± 0.3 Å³
Cell temperature	183 K
Ambient diffraction temperature	183 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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