Crystallography Open Database

Information card for entry 4081611

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Structure parameters

Formula	C53 H69 B N9 Y
Calculated formula	C53 H69 B N9 Y
SMILES	[Y]123([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)([N](=C(N3c1c(cccc1C(C)C)C(C)C)Cc1ccccc1)c1c(cccc1C(C)C)C(C)C)Nc1ccccc1
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	20.03 ± 0.02 Å
b	12.335 ± 0.015 Å
c	23.16 ± 0.03 Å
α	90°
β	101.79 ± 0.019°
γ	90°
Cell volume	5601 ± 11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.136
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1514
Weighted residual factors for all reflections included in the refinement	0.1684
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4081611.cif
178705	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.	4081611.cif
89772	2013-11-10	cif/ Adding structures of 4081609, 4081610, 4081611, 4081612, 4081613 via cif-deposit CGI script.	4081611.cif