Crystallography Open Database

Information card for entry 4110631

Preview

Coordinates	4110631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H41 F3 N3 O3 S Yb
Calculated formula	C36 H41 F3 N3 O3 S Yb
SMILES	[Yb]123456789%10([n]%11ccccc%11c%11cccc([n]1%11)c1cccc[n]31)([c]1([c]%10([c]5([c]4([c]21C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Ytterbocene Charge-Transfer Molecular Wire Complexes
Authors of publication	Christin N. Carlson; Christopher J. Kuehl; Ryan E. Da Re; Jacqueline M. Veauthier; Eric J. Schelter; Ashley E. Milligan; Brian L. Scott; Eric D. Bauer; J. D. Thompson; David E. Morris; Kevin D. John
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	7230 - 7241
a	11.36 ± 0.003 Å
b	15.544 ± 0.003 Å
c	19.137 ± 0.004 Å
α	90°
β	93.107 ± 0.004°
γ	90°
Cell volume	3374.2 ± 1.3 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0744
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.148
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
178877 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/06.	4110631.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110631.cif
59431	2012-06-06	cif/ Adding structures of 4110631 via cif-deposit CGI script.	4110631.cif