Crystallography Open Database

Information card for entry 4066898

Preview

Coordinates	4066898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 Fe O2 Se
Calculated formula	C16 H12 Fe O2 Se
SMILES	[Fe]1234([Se]C#Cc5ccc(cc5)C)([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O]
Title of publication	Alkynyl Selenolate Complexes of Iron, Nickel, and Molybdenum
Authors of publication	Caldwell, Lorraine M.; Hill, Anthony F.; Hulkes, Alexander G.; McQueen, Caitlin M. A.; White, Andrew J. P.; Williams, David J.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	23
Pages of publication	6350
a	6.7194 ± 0.0005 Å
b	8.6243 ± 0.0011 Å
c	13.679 ± 0.003 Å
α	105.948 ± 0.01°
β	97.141 ± 0.011°
γ	96.818 ± 0.009°
Cell volume	746.5 ± 0.2 Å³
Cell temperature	293 ± 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	0.0814
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1735
Weighted residual factors for all reflections included in the refinement	0.185
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178560 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/68.	4066898.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066898.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066898.cif
34016	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066897, 4066898 via cif-deposit CGI script.	4066898.cif