Crystallography Open Database

Information card for entry 4078725

Preview

Coordinates	4078725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H76 N3 O2 Si Y
Calculated formula	C49 H76 N3 O2 Si Y
SMILES	[Y]12([O](C)CC[O]1C)(N(c1c(cc(cc1C)C)C)c1[n]2c(ccc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)(Nc1c(cccc1C(C)C)C(C)C)C[Si](C)(C)C
Title of publication	Reactions of Bis(alkyl)yttrium Complexes Supported by Bulky N,N Ligands with 2,6-Diisopropylaniline and Phenylacetylene
Authors of publication	Karpov, Alexander V.; Shavyrin, Andrei S.; Cherkasov, Anton V.; Fukin, Georgy K.; Trifonov, Alexander A.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	15
Pages of publication	5349
a	17.1047 ± 0.0013 Å
b	19.2401 ± 0.0014 Å
c	29.473 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	9699.5 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1653
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	0.867
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
178676 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/87.	4078725.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078725.cif
66379	2012-09-09	cif/ Adding structures of 4078725, 4078726, 4078727, 4078728 via cif-deposit CGI script.	4078725.cif