Crystallography Open Database

Information card for entry 1556343

Preview

Coordinates	1556343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H102 Al Cl N4 O6 S2
Calculated formula	C80 H102 Al Cl N4 O6 S2
SMILES	[C@@H]1([C@@H](CCCC1)NS(=O)(=O)c1ccc(cc1)C)[N]1=Cc2c(O[Al]31(Cl)[N]([C@H]1[C@@H](CCCC1)NS(=O)(=O)c1ccc(cc1)C)=Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)c(cc(c2)C(C)(C)C)C(C)(C)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Dismantling the salen framework: design of new asymmetric silylcyanation catalysts
Authors of publication	Ternel, Jérémy; Roussel, Pascal; Agbossou-Niedercorn, Francine; Gauvin, Régis M.
Journal of publication	Catal. Sci. Technol.
Year of publication	2013
Journal volume	3
Journal issue	3
Pages of publication	580
a	13.6143 ± 0.0003 Å
b	13.6143 ± 0.0003 Å
c	38.6616 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	7165.9 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.1165
Residual factor for significantly intense reflections	0.0828
Weighted residual factors for all reflections	0.172
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.0916
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
244219 (current)	2019-11-28	cif/ Adding structures of 1556343 via cif-deposit CGI script.	1556343.cif