Crystallography Open Database

Information card for entry 4107481

Preview

Coordinates	4107481.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cyclooctenephenyltris-(1-mesity-imidazol-2-ylidene)boratoiron(i)
Formula	C50 H58 B Fe N6
Calculated formula	C50 H58 B Fe N6
SMILES	[Fe]123(=C4N([B](N5C=1N(C=C5)c1c(cc(cc1C)C)C)(N1C=2N(C=C1)c1c(cc(cc1C)C)C)c1ccccc1)C=CN4c1c(cc(cc1C)C)C)[CH]1=[CH]3CCCCCC1
Title of publication	Thermodynamics of Hydrogen Atom Transfer to a High-Valent Iron Imido Complex
Authors of publication	Ismael Nieto; Feizhi Ding; Ranko P. Bontchev; Haobin Wang; Jeremy M. Smith
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	2716 - 2717
a	11.0815 ± 0.0009 Å
b	13.1645 ± 0.001 Å
c	15.5303 ± 0.0012 Å
α	96.39 ± 0.004°
β	93.355 ± 0.004°
γ	97.093 ± 0.004°
Cell volume	2228.3 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0518
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.199
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
178820 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/74.	4107481.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107481.cif
55165	2012-05-03	cif/ Adding structures of 4107481 via cif-deposit CGI script.	4107481.cif