Crystallography Open Database

Information card for entry 1508038

Preview

Coordinates	1508038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 Fe N2 O5
Calculated formula	C20 H26 Fe N2 O5
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49C(=O)NCCNC(=O)OC(C)(C)C)[c]1([cH]8[cH]7[cH]6[cH]51)C(=O)OC
Title of publication	Synthesis of a series of 1,n'-disubstituted ferrocene derivatives containing disulfides
Authors of publication	Shipmana, Patrick O; Lafrenierea, Matthew A; Colquhouna, Craig D S; Kraatz, Heinz-Bernhard
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	391
Pages of publication	195 - 200
a	12.5371 ± 0.001 Å
b	5.7555 ± 0.0004 Å
c	13.6054 ± 0.001 Å
α	90°
β	98.698 ± 0.004°
γ	90°
Cell volume	970.44 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508038.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508038.cif
62584	2012-07-09	cif/ Adding structures of 1508038 via cif-deposit CGI script.	1508038.cif