Crystallography Open Database

Information card for entry 4110729

Preview

Coordinates	4110729.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cp^*^~3~Y~3~(μ-Cl)3(μ3-Cl)(μ3-CH~2~)(THF)~3]
Formula	C43 H71 Cl4 O3 Y3
Calculated formula	C43 H71 Cl4 O3 Y3
SMILES	[Y]1234567([Cl][Y]89%10%11%12%13([Cl][Y]%14%15%16%17([Cl]1)([Cl]28)([CH2]39)([O]1CCCC1)[c]1([c]%14([c]%15([c]%16([c]%171C)C)C)C)C)([O]1CCCC1)[c]1([c]%10([c]%11([c]%12([c]%131C)C)C)C)C)([O]1CCCC1)[c]1([c]6([c]7([c]4([c]51C)C)C)C)C
Title of publication	"Ionic Carbenes": Synthesis, Structural Characterization, and Reactivity of Rare-Earth Metal Methylidene Complexes
Authors of publication	H. Martin Dietrich; Karl W. Törnroos; Reiner Anwander
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	9298 - 9299
a	12.5935 ± 0.0006 Å
b	19.8342 ± 0.0009 Å
c	18.6469 ± 0.0009 Å
α	90°
β	91.107 ± 0.001°
γ	90°
Cell volume	4656.8 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
178878 (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 4/11/07.	4110729.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110729.cif
59551	2012-06-12	cif/ Adding structures of 4110729 via cif-deposit CGI script.	4110729.cif