Crystallography Open Database

Information card for entry 4027360

Preview

Coordinates	4027360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 Fe2 Se2
Calculated formula	C42 H34 Fe2 Se2
SMILES	[Se]([Se][c]12[c]3([Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61)[C@H](C)c1ccccc1)[c]12[Fe]3456789([cH]1[cH]3[cH]4[c]25[C@H](C)c1ccccc1)[cH]1[cH]6[cH]7[cH]8[cH]91.CCCCCC
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	9.3072 ± 0.0011 Å
b	20.213 ± 0.003 Å
c	20.551 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3866.2 ± 0.9 Å³
Cell temperature	203 K
Ambient diffraction temperature	203 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	0.1844
Weighted residual factors for all reflections included in the refinement	0.2557
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.	4027360.cif
81442	2013-04-15	cif/ Adding structures of 4027360 via cif-deposit CGI script.	4027360.cif