Crystallography Open Database

Information card for entry 4075721

Preview

Coordinates	4075721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Fe Se2
Calculated formula	C16 H14 Fe Se2
SMILES	[Fe]12345678([cH]9[cH]1[c]2([cH]3[cH]49)[Se]CC#C)[cH]1[cH]5[cH]6[cH]7[c]81[Se]CC#C
Title of publication	Synthesis and Characterization of Ferrocenylchalcogenopropargyl Complexes [Fe(η5-C5H4EICH2C⋮CH)2] (EI= Se, S) and Their Reactions To Form Unusual Ferrocenyl-Containing Metal Clusters with Eclipsed Cp Rings and New Five-Membered FeEICHCCH2Ring Ligand System†
Authors of publication	Mathur, Pradeep; Singh, Vinay K.; Mobin, Shaikh M.; Srinivasu, Chimalakonda; Trivedi, Rajiv; Bhunia, Anjan K.; Puranik, Vedavati G.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	3
Pages of publication	367
a	6.055 ± 0.0006 Å
b	6.854 ± 0.0006 Å
c	10.086 ± 0.0008 Å
α	105.771 ± 0.007°
β	101.616 ± 0.007°
γ	104.784 ± 0.009°
Cell volume	372.64 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.