Crystallography Open Database

Information card for entry 4336425

Preview

Coordinates	4336425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 Br2 Fe N5
Calculated formula	C21 H25 Br2 Fe N5
SMILES	[Fe]1234(Br)(Br)[n]5c(cccc5C[N]3(Cc3[n]4cccc3)C)C[N]1(Cc1[n]2cccc1)C
Title of publication	Coordination Equilibria Between Seven- and Five-coordinate Iron(II) Complexes
Authors of publication	Michaela Grau; Jason England; Rafael Torres Martin de Rosales; Henry S. Rzepa; Andrew J. P. White; George J. P. Britovsek
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	11867 - 11874
a	8.7168 ± 0.0003 Å
b	15.3336 ± 0.0006 Å
c	16.8358 ± 0.0007 Å
α	85.049 ± 0.003°
β	89.833 ± 0.003°
γ	85.877 ± 0.003°
Cell volume	2236.06 ± 0.15 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0947
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	0.91
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
179467 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/64.	4336425.cif
102417	2014-02-20	cif/ Adding structures of 4336425 via cif-deposit CGI script.	4336425.cif