Crystallography Open Database

Information card for entry 4027359

Preview

Coordinates	4027359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Br Fe
Calculated formula	C18 H17 Br Fe
SMILES	Brc1c([C@@H](C)[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[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	7.4365 ± 0.001 Å
b	8.3916 ± 0.0008 Å
c	24.421 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1524 ± 0.3 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	0.0564
Weighted residual factors for all reflections included in the refinement	0.1692
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	4027359.cif
81441	2013-04-15	cif/ Adding structures of 4027359 via cif-deposit CGI script.	4027359.cif