Crystallography Open Database

Information card for entry 4103688

Preview

Coordinates	4103688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52.75 H74.75 Fe2 O2
Calculated formula	C49 H66 Fe2 O2
SMILES	[Fe]([Fe]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O])c1c(c(cc(c1c1c(cc(cc1C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Title of publication	Two-Coordinate First Row Transition Metal Complexes with Short Unsupported Metal-Metal Bonds
Authors of publication	Hao Lei; Jing-Dong Guo; James C. Fettinger; Shigeru Nagase; Philip P. Power
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	17399 - 17401
a	27.5 ± 0.003 Å
b	19.024 ± 0.002 Å
c	19.263 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	10077.6 ± 1.9 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1341
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
178782 (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 4/10/36.	4103688.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103688.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103688.cif
26721	2011-09-24	../uploads/cif-deposit/cod/cif Adding structures of 4103688 via cif-deposit CGI script.	4103688.cif