Crystallography Open Database

Information card for entry 4027362

Preview

Coordinates	4027362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Fe I2
Calculated formula	C18 H16 Fe I2
SMILES	Ic1c([C@H](C)[c]23[cH]4[Fe]56789%102([c]3(I)[cH]5[cH]46)[cH]2[cH]7[cH]8[cH]9[cH]%102)cccc1
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	7.9189 ± 0.0016 Å
b	11.749 ± 0.003 Å
c	18.368 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1708.9 ± 0.7 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0298
Weighted residual factors for all reflections included in the refinement	0.0675
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	4027362.cif
81444	2013-04-15	cif/ Adding structures of 4027362 via cif-deposit CGI script.	4027362.cif