Crystallography Open Database

Information card for entry 7705050

Preview

Coordinates	7705050.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H59 Li N2 O3 S
Calculated formula	C39 H59 Li N2 O3 S
SMILES	S=C1N(c2c(cccc2C(C)C)C(C)C)C=C(N1c1c(cccc1C(C)C)C(C)C)[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Chalcogen complexes of anionic N-heterocyclic carbenes.
Authors of publication	Ho, Luong Phong; Körner, Lukas; Bannenberg, Thomas; Tamm, Matthias
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	38
Pages of publication	13207 - 13217
a	10.3854 ± 0.0002 Å
b	10.9362 ± 0.0002 Å
c	18.6719 ± 0.0004 Å
α	73.147 ± 0.002°
β	78.248 ± 0.002°
γ	69.152 ± 0.002°
Cell volume	1884.72 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
258869 (current)	2020-11-06	cif/ Updating files of 7705040, 7705041, 7705042, 7705043, 7705044, 7705045, 7705046, 7705047, 7705048, 7705049, 7705050 Original log message: Adding full bibliography for 7705040--7705050.cif.	7705050.cif
255151	2020-08-07	cif/ Adding structures of 7705040, 7705041, 7705042, 7705043, 7705044, 7705045, 7705046, 7705047, 7705048, 7705049, 7705050 via cif-deposit CGI script.	7705050.cif