Crystallography Open Database

Information card for entry 7111623

Preview

Coordinates	7111623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H69 N6 Sc
Calculated formula	C47 H69 N6 Sc
SMILES	[Sc]12([N](=C(C)C=C(N1CC[N]2(C)C)C)c1c(cccc1C(C)C)C(C)C)([n]1ccc(N(C)C)cc1)=Nc1c(cccc1C(C)C)C(C)C.c1(ccccc1)C
Title of publication	A scandium terminal imido complex: synthesis, structure and DFT studies
Authors of publication	Lu, Erli; Li, Yuxue; Chen, Yaofeng
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	25
Pages of publication	4469 - 4471
a	25.451 ± 0.004 Å
b	11.1475 ± 0.0016 Å
c	34.342 ± 0.005 Å
α	90°
β	105.936 ± 0.003°
γ	90°
Cell volume	9369 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.2281
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.1797
Weighted residual factors for all reflections included in the refinement	0.2445
Goodness-of-fit parameter for all reflections included in the refinement	0.898
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
180230 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16.	7111623.cif
96706	2014-01-29	cif/ Adding structures of 7111622, 7111623 via cif-deposit CGI script.	7111623.cif