Crystallography Open Database

Information card for entry 1546745

Preview

Coordinates	1546745.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H60 Cl2 Li O4 Sc Si2
Calculated formula	C38 H60 Cl2 Li O4 Sc Si2
SMILES	[Sc]12(C([Si](C)(C)C)=C(C(=C1[Si](C)(C)C)c1ccccc1)c1ccccc1)([Cl][Li]([Cl]2)([O]1CCCC1)[O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Formation and Ligand-Based Reductivity of Bridged Bis-alkylidene Scandium(III) Complexes
Authors of publication	Ma, Wangyang; yu, chao; Chi, Yue; Chen, Tianyang; Wang, Lianjun; Yin, Jianhao; Wei, Baosheng; Xu, Ling; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Chem. Sci.
Year of publication	2017
a	12.597 ± 0.0016 Å
b	13.4393 ± 0.0015 Å
c	15.161 ± 0.003 Å
α	89.102 ± 0.012°
β	69.72 ± 0.016°
γ	89.532 ± 0.01°
Cell volume	2407.3 ± 0.7 Å³
Cell temperature	180.01 ± 0.1 K
Ambient diffraction temperature	180.01 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1991
Residual factor for significantly intense reflections	0.0878
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.1937
Goodness-of-fit parameter for all reflections included in the refinement	0.852
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
199417 (current)	2017-08-01	cif/ Adding structures of 1546743, 1546744, 1546745, 1546746 via cif-deposit CGI script.	1546745.cif