Crystallography Open Database

Information card for entry 4081612

Preview

Coordinates	4081612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H61 B N9 O Y
Calculated formula	C38 H61 B N9 O Y
SMILES	[Y]123([n]4n([BH](n5[n]1c(C)cc5C)n1[n]2c(C)cc1C)c(cc4C)C)(N(C(N3C(C)C)=Nc1c(cccc1C(C)C)C(C)C)C(C)C)[O]1CCCC1
Title of publication	Reactivity of Scorpionate-Anchored Yttrium Alkyl Primary Amido Complexes toward Carbodiimides. Insertion Selectivity of Y‒NHAr and Y‒CH2Ph Bonds
Authors of publication	Yi, Weiyin; Huang, Shujian; Zhang, Jie; Chen, Zhenxia; Zhou, Xigeng
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	19
Pages of publication	5409
a	10.849 ± 0.005 Å
b	15.697 ± 0.007 Å
c	15.965 ± 0.007 Å
α	72.454 ± 0.005°
β	87.326 ± 0.006°
γ	86.787 ± 0.006°
Cell volume	2587 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0912
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	0.908
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
178705 (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 4/08/16.	4081612.cif
89772	2013-11-10	cif/ Adding structures of 4081609, 4081610, 4081611, 4081612, 4081613 via cif-deposit CGI script.	4081612.cif