Crystallography Open Database

Information card for entry 4069788

Preview

Coordinates	4069788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H61 N3 O2 Si4 Yb2
Calculated formula	C36 H61 N3 O2 Si4 Yb2
SMILES	[Yb]123456789%10%11[N]%12([Yb]%13%14%15%16(N([Si](C)(C)C)[Si](C)(C)C)([O]1c1n([Si]([c]%173[c]4([c]5([c]6([c]7%17C)C)C)C)(C)C)ccc1)[c]1([Si](O2)(C)C)[c]%13([c]%14([c]%15([c]%161C)C)C)C)[CH]8=[CH]9[CH]%10=[CH]%11%12
Title of publication	C−H and Si−N Bond Oxygenations of a Divalent Ytterbium Amide of the Pyrrolyl-Cyclopentadienyl Ligand
Authors of publication	Hao, Jingjun; Song, Haibin; Cui, Chunming
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	14
Pages of publication	3970
a	12.099 ± 0.002 Å
b	26.325 ± 0.005 Å
c	13.147 ± 0.003 Å
α	90°
β	98.66 ± 0.03°
γ	90°
Cell volume	4139.7 ± 1.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
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	0.0625
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
178586 (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 4/06/97.	4069788.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069788.cif
40444	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069788 via cif-deposit CGI script.	4069788.cif