Crystallography Open Database

Information card for entry 4340422

Preview

Coordinates	4340422.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(ferrocenylmethyl)(2-pyrid-2-ylethyl)amine (compound 3)
Formula	C29 H30 Fe2 N2
Calculated formula	C29 H30 Fe2 N2
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)CN(C[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)CCc1ncccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	An unusual zinc-promoted decomposition of a bis(2-{pyrid-2-yl}ethyl)amine derivative.
Authors of publication	Mokuolu, Q. Folshade; Kilner, Colin A.; Barrett, Simon A.; McGowan, Patrick C.; Halcrow, Malcolm A.
Journal of publication	Inorganic chemistry
Year of publication	2005
Journal volume	44
Journal issue	12
Pages of publication	4136 - 4138
a	5.9958 ± 0.0001 Å
b	19.2378 ± 0.0003 Å
c	20.0839 ± 0.0004 Å
α	90°
β	90.7279 ± 0.0006°
γ	90°
Cell volume	2316.41 ± 0.07 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
179507 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/04.	4340422.cif
119840	2014-07-09	cif/ Adding structures of 4340420, 4340421, 4340422, 4340423, 4340424, 4340425 via cif-deposit CGI script.	4340422.cif