Crystallography Open Database

Information card for entry 1540585

Preview

Coordinates	1540585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C109.5 H36 N3 S5 Sc3
Calculated formula	C109.5 H36 N3 S5 Sc3
SMILES	[C-]12c3c4c5c6C1(c1c7c8c2c2c3c3c9c4c4c%10c5c5c6c6c1c1c7c7c%11c8c8c2c2c3c3c%12c9c4c4c9c%10c%10c5c5c6c6c1c1c7c7c%13c%11c8c8c2c3c2c3c%12c4c4c%11c9c%10c9c5c6c5c1c7c1c6c%13c8c2c6c(c34)c2c%11c9c5c12)c1c[n+](cn1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C(=S)=S.C(=S)=S.S=C=S.N([Sc])([Sc])[Sc]
Title of publication	Sc3N@Ih-C80as a novel Lewis acid to trap abnormal N-heterocyclic carbenes: the unprecedented formation of a singly bonded [6,6,6]-adduct
Authors of publication	Chen, Muqing; Bao, Lipiao; Ai, Min; Shen, Wangqiang; Lu, Xing
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	3
Pages of publication	2331
a	10.9903 ± 0.0019 Å
b	17.558 ± 0.003 Å
c	19.758 ± 0.004 Å
α	99.562 ± 0.003°
β	105.779 ± 0.003°
γ	107.217 ± 0.003°
Cell volume	3376.1 ± 1.1 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.1272
Residual factor for significantly intense reflections	0.0784
Weighted residual factors for significantly intense reflections	0.205
Weighted residual factors for all reflections included in the refinement	0.2401
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
215051 (current)	2019-05-13	cif/1 Fixing Z values and formulae	1540585.cif
177720	2016-03-05	cif/ Updating files of 1540585 Original log message: Adding full bibliography for 1540585.cif.	1540585.cif
170661	2015-12-03	cif/ Adding structures of 1540585 via cif-deposit CGI script.	1540585.cif