Crystallography Open Database

Information card for entry 7112242

Preview

Coordinates	7112242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 Fe N2
Calculated formula	C15 H14 Fe N2
SMILES	[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81/N=C/c1[nH]ccc1
Title of publication	Intramolecular electron transfer between molybdenum and iron mimicking bacterial sulphite dehydrogenase
Authors of publication	Kristina Huttinger; Christoph Forster; Katja Heinze
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4285
a	11.5135 ± 0.0004 Å
b	9.2502 ± 0.0003 Å
c	23.8167 ± 0.0009 Å
α	90°
β	100.173 ± 0.001°
γ	90°
Cell volume	2496.65 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0665
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	0.898
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
180236 (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 7/11/22.	7112242.cif
108924	2014-04-04	cif/ Adding structures of 7112242, 7112243 via cif-deposit CGI script.	7112242.cif