Crystallography Open Database

Information card for entry 4080115

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Structure parameters

Formula	C58 H83 N6 Sc Si
Calculated formula	C58 H83 N6 Sc Si
SMILES	[Sc]12([N](=C(C)C=C(N1CCN(C)C)C)c1c(cccc1C(C)C)C(C)C)([N](=CN2c1ccccc1)c1ccccc1)N([SiH2]c1ccccc1)c1c(cccc1C(C)C)C(C)C.CCCCCC
Title of publication	Reversible Addition of the Si–H Bond of Phenylsilane to the Sc–N Bond of a Scandium Terminal Imido Complex
Authors of publication	Chu, Jiaxiang; Lu, Erli; Chen, Yaofeng; Leng, Xuebing
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	5
Pages of publication	1137 - 1140
a	13.543 ± 0.002 Å
b	14.4 ± 0.002 Å
c	14.572 ± 0.002 Å
α	84.042 ± 0.003°
β	74.078 ± 0.003°
γ	82.847 ± 0.003°
Cell volume	2704.3 ± 0.7 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0938
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1578
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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.	4080115.cif
178690	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 4/08/01.	4080115.cif
76871	2013-03-21	cif/ Updating files of 4080115 Original log message: Adding the _journal_page_last data item.	4080115.cif
76869	2013-03-21	cif/ Adding structures of 4080115 via cif-deposit CGI script.	4080115.cif