Crystallography Open Database

Information card for entry 4317559

Preview

Coordinates	4317559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H36 Fe N2
Calculated formula	C24 H36 Fe N2
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CCN1CCCCC1)[c]1([cH]5[cH]6[cH]7[cH]81)CCN1CCCCC1
Title of publication	Synthesis and Structural Studies of 1,1'-Bis-Amino-Functionalized Ferrocenes, Ferrocene Salts, and Ferrocenium Salts
Authors of publication	Sam Bradley; Kenneth D. Camm; Xiaoming Liu; Patrick C. McGowan; Raheela Mumtaz; Karrie A. Oughton; Thomas J. Podesta; Mark Thornton-Pett
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	715 - 726
a	6.0088 ± 0.0002 Å
b	11.168 ± 0.0004 Å
c	15.7744 ± 0.0005 Å
α	90°
β	96.506 ± 0.003°
γ	90°
Cell volume	1051.74 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179255 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/75.	4317559.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317559.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317559.cif
13834	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317559 via cif-deposit CGI script.	4317559.cif