Crystallography Open Database

Information card for entry 7116229

Preview

Coordinates	7116229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 Fe2 N2 O2 S
Calculated formula	C28 H26 Fe2 N2 O2 S
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)C(=NNS(=O)(=O)c1ccc(cc1)C)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91
Title of publication	Diferrocenyl tosyl hydrazone with an ultrastrong NHFe hydrogen bond as double click switch.
Authors of publication	Förster, Christoph; Veit, Philipp; Ksenofontov, Vadim; Heinze, Katja
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	8
Pages of publication	1514 - 1516
a	7.1125 ± 0.0006 Å
b	11.3143 ± 0.0008 Å
c	29.525 ± 0.002 Å
α	90°
β	95.838 ± 0.002°
γ	90°
Cell volume	2363.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0551
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	0.913
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
180276 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/62.	7116229.cif
130941	2015-02-04	cif/ Updating files of 7116229 Original log message: Adding full bibliography for 7116229.cif.	7116229.cif
129310	2015-01-03	cif/ Adding structures of 7116229 via cif-deposit CGI script.	7116229.cif