Crystallography Open Database

Information card for entry 1550881

Preview

Coordinates	1550881.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Carbon nanotube-ruthenium hybrids towards mild oxidation of sulfides to sulfones: Efficient synthesis of sulfonyl compounds with potential biological aplications.
Formula	C20 H11 Br O4 S
Calculated formula	C20 H11 Br O4 S
SMILES	Brc1ccc(S(=O)(=O)c2c3C(=O)c4ccccc4C(=O)c3ccc2)cc1
Title of publication	Carbon nanotube-ruthenium hybrid towards mild oxidation of sulfides to sulfones: Efficient synthesis of diverse sulfonyl compounds
Authors of publication	Almeida, Renata G.; Carvalho, Renato; Nunes, Mateus P.; Gomes, Roberto; Pedrosa, Leandro; Simone, Carlos; Elumalai, Gopi; Geertsen, Valerie; Gravel, Edmond; Doris, Eric; da Silva Júnior, Eufrânio N.
Journal of publication	Catalysis Science & Technology
Year of publication	2019
a	5.7841 ± 0.0004 Å
b	12.278 ± 0.0007 Å
c	11.6933 ± 0.0008 Å
α	90°
β	102.57 ± 0.007°
γ	90°
Cell volume	810.52 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
214635 (current)	2019-04-16	cif/ Adding structures of 1550881, 1550882, 1550883 via cif-deposit CGI script.	1550881.cif