Crystallography Open Database

Information card for entry 4109591

Preview

Coordinates	4109591.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	holas19
Formula	C47 H63 Fe N4
Calculated formula	C47 H63 Fe N4
SMILES	c1(ccccc1)[N]1[Fe]2([N](c3c(cccc3C(C)C)C(C)C)=C(C(C)(C)C)C=C(C(C)(C)C)N2c2c(cccc2C(C)C)C(C)C)[N]=1c1ccccc1
Title of publication	Mechanistic Insight into NN Cleavage by a Low-Coordinate Iron(II) Hydride Complex
Authors of publication	Azwana R. Sadique; Elizabeth A. Gregory; William W. Brennessel; Patrick L. Holland
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8112 - 8121
a	22.938 ± 0.004 Å
b	10.2673 ± 0.0017 Å
c	19.629 ± 0.003 Å
α	90°
β	115.543 ± 0.002°
γ	90°
Cell volume	4171 ± 1.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
178841 (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 4/10/95.	4109591.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109591.cif
58368	2012-05-28	cif/ Adding structures of 4109591 via cif-deposit CGI script.	4109591.cif