Crystallography Open Database

Information card for entry 4027358

Preview

Coordinates	4027358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H36 Fe P2
Calculated formula	C42 H36 Fe P2
SMILES	[Fe]12345678([c]9([c]4([cH]3[cH]2[cH]19)[C@@H](C)c1c(P(c2ccccc2)c2ccccc2)cccc1)P(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
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	10.0011 ± 0.0005 Å
b	15.0572 ± 0.0007 Å
c	22.5214 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3391.5 ± 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	0.0463
Weighted residual factors for all reflections included in the refinement	0.0748
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.	4027358.cif
81440	2013-04-15	cif/ Adding structures of 4027358 via cif-deposit CGI script.	4027358.cif