Crystallography Open Database

Information card for entry 4069872

Preview

Coordinates	4069872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H27 O2 Y
Calculated formula	C30 H27 O2 Y
SMILES	[Y]123456789([O](c%10c(c%11cccc(c%12ccccc%12OC)c9%11)cccc%10)C)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Flexible Coordination Mode of a Donor-Functionalized Terphenyl Ligand in Monomeric Cp-Based Lanthanocenes
Authors of publication	Rabe, Gerd W.; Riederer, Florian A.; Zhang-Presse, Mei; Rheingold, Arnold L.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	17
Pages of publication	5277
a	11.5224 ± 0.001 Å
b	13.4907 ± 0.0011 Å
c	15.4089 ± 0.0013 Å
α	90°
β	93.811 ± 0.001°
γ	90°
Cell volume	2389.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.034
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178587 (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 4/06/98.	4069872.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069872.cif
40488	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069871, 4069872, 4069873, 4069874 via cif-deposit CGI script.	4069872.cif