Crystallography Open Database

Information card for entry 4027356

Preview

Coordinates	4027356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Br2 Fe N
Calculated formula	C19 H19 Br2 Fe N
SMILES	Br[c]12[Fe]3456789([cH]1[cH]3[cH]4[c]25[C@H](N(C)C)c1c(Br)cccc1)[cH]1[cH]9[cH]8[cH]7[cH]61
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	7.4379 ± 0.0009 Å
b	12.254 ± 0.0015 Å
c	9.8924 ± 0.0013 Å
α	90°
β	94.972 ± 0.003°
γ	90°
Cell volume	898.24 ± 0.19 Å³
Cell temperature	183 K
Ambient diffraction temperature	183 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for all reflections included in the refinement	0.1011
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

Version history

Revision	Date	Message	Files
178452 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73.	4027356.cif
81438	2013-04-15	cif/ Adding structures of 4027356 via cif-deposit CGI script.	4027356.cif