Crystallography Open Database

Information card for entry 4080487

Preview

Coordinates	4080487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H102 N8 O2 Si2 Y2
Calculated formula	C84 H102 N8 O2 Si2 Y2
SMILES	C1c2cccc(c2[N]2[Y]34([O]1[Y]156([O]4Cc4cccc(c4[N]1=C(C)N(c1c(cccc1C)C)c1cccc([n]61)N5c1c(cccc1C)C)C)C[Si](C)(C)C)(C[Si](C)(C)C)[n]1c(cccc1N3c1c(cccc1C)C)N(C=2C)c1c(cccc1C)C)C.Cc1ccccc1.Cc1ccccc1
Title of publication	Alkylyttrium Complexes of Amidine‒Amidopyridinate Ligands. Intramolecular C(sp3)‒H Activation and Reactivity Studies
Authors of publication	Rad’kov, Vasily; Dorcet, Vincent; Carpentier, Jean-François; Trifonov, Alexander; Kirillov, Evgeny
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	5
Pages of publication	1517
a	24.1225 ± 0.0015 Å
b	14.6664 ± 0.0007 Å
c	29.2667 ± 0.0017 Å
α	90°
β	121.401 ± 0.002°
γ	90°
Cell volume	8837.8 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.076
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation probe	x-ray
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
178693 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/04.	4080487.cif
85939	2013-05-07	cif/ Adding structures of 4080484, 4080485, 4080486, 4080487, 4080488 via cif-deposit CGI script.	4080487.cif