Crystallography Open Database

Information card for entry 7112409

Preview

Coordinates	7112409.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 B F4 Fe N5 O3
Calculated formula	C13 H16 B F4 Fe N5 O3
SMILES	[Fe](N=O)(N=O)(N=O)=C1N(C)C=CN1c1c(cc(cc1C)C)C.[B](F)(F)(F)[F-]
Title of publication	A dinitrosyl iron complex as a platform for metal-bound imidazole to N-heterocyclic carbene conversion.
Authors of publication	Hsieh, Chung-Hung; Pulukkody, Randara; Darensbourg, Marcetta Y.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	81
Pages of publication	9326 - 9328
a	10.9146 ± 0.0013 Å
b	15.4743 ± 0.0018 Å
c	11.7202 ± 0.0014 Å
α	90°
β	114.907 ± 0.001°
γ	90°
Cell volume	1795.4 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
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	0.0432
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
180238 (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 7/11/24.	7112409.cif
110066	2014-04-18	cif/ Adding structures of 7112407, 7112408, 7112409 via cif-deposit CGI script.	7112409.cif