Crystallography Open Database

Information card for entry 4517546

Preview

Coordinates	4517546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H184 N3 O37 Sb Si3 Ti W9
Calculated formula	C84 H184 N3 O37 Sb Si3 Ti W9
SMILES	[W]1234(=O)O[W]567(=O)O[W]89(=O)(O1)O[W]1%10%11(=O)O[W]%12%13(=O)(O6)O[W]6%14(=O)(O5)O[W]5%15(=O)(O2)O[W]2%16(=O)(O3)O[W](=O)(O8)(O1)([O]9%10[Sb]([O]452)[O]7%126)O[Si](O%16)(O[Ti](O[Si](O%15)(O%14)CCC)(O[Si](O%13)(O%11)CCC)OC(C)C)CCC.[N+](CCCCCC)(CCCCCC)(CCCCCC)CCCCCC.[N+](CCCCCC)(CCCCCC)(CCCCCC)CCCCCC.[N+](CCCCCC)(CCCCCC)(CCCCCC)CCCCCC
Title of publication	Catalyst Design for Alkene Epoxidation by Molecular Analogues of Heterogeneous Titanium-Silicalite Catalysts
Authors of publication	Solé-Daura, Albert; Zhang, Teng; Fouilloux, Hugo; Robert, Carine; Thomas, Christophe M.; Chamoreau, Lise-Marie; Carbó, Jorge J.; Proust, Anna; Guillemot, Geoffroy; Poblet, Josep M.
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	4737
a	17.7721 ± 0.0008 Å
b	28.9182 ± 0.0012 Å
c	23.5633 ± 0.001 Å
α	90°
β	90.112 ± 0.002°
γ	90°
Cell volume	12110 ± 0.9 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0824
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1341
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
250001 (current)	2020-04-04	cif/ Adding structures of 4517546 via cif-deposit CGI script.	4517546.cif