Crystallography Open Database

Information card for entry 1566013

Preview

Coordinates	1566013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 Cl2 F3 Mo N2 O5
Calculated formula	C17 H13 Cl2 F3 Mo N2 O5
SMILES	[Mo]12([N](N=C(O2)c2ccc(cc2)C(F)(F)F)=Cc2c(O1)c(Cl)cc(Cl)c2)([OH]CC)(=O)=O
Title of publication	Styrene selective oxidation to benzaldehyde catalyzed by acylhydrazone Mo complexes: Reaction parameter effects and kinetics
Authors of publication	Yang, Shuang; Li, Gong; Yang, Yujie; Zhu, Mengdi; Fu, Yuejiao; Xing, Na; Shi, Lei
Journal of publication	Inorganica Chimica Acta
Year of publication	2022
Journal volume	529
Pages of publication	120643
a	13.9165 ± 0.0011 Å
b	8.1234 ± 0.0006 Å
c	17.7116 ± 0.0012 Å
α	90°
β	91.574 ± 0.001°
γ	90°
Cell volume	2001.5 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
272097 (current)	2022-01-18	cif/ Adding structures of 1566011, 1566012, 1566013 via cif-deposit CGI script.	1566013.cif