Crystallography Open Database

Information card for entry 1550883

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Coordinates	1550883.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	C32 H29 B F2 N2 O S2
Calculated formula	C32 H29 B F2 N2 O S2
SMILES	S(c1c(c2n([B](F)(F)[n]3c(c(c(Sc4ccccc4)c3C)C)=C2c2ccc(cc2)OC)c1C)C)c1ccccc1
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	18.217 ± 0.003 Å
b	7.6976 ± 0.0008 Å
c	20.1851 ± 0.0017 Å
α	90°
β	98.631 ± 0.011°
γ	90°
Cell volume	2798.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.1333
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.1863
Weighted residual factors for all reflections included in the refinement	0.2429
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	1550883.cif