Crystallography Open Database

Information card for entry 1566011

Preview

Coordinates	1566011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Br Cl2 Mo N2 O5
Calculated formula	C16 H13 Br Cl2 Mo N2 O5
SMILES	[Mo]12([N](N=C(O2)c2ccc(Br)cc2)=Cc2c(O1)c(cc(c2)Cl)Cl)(=O)(=O)[OH]CC
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	13.8585 ± 0.0012 Å
b	8.0415 ± 0.0008 Å
c	17.6091 ± 0.0012 Å
α	90°
β	92.087 ± 0.001°
γ	90°
Cell volume	1961.1 ± 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	0.054
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1566011.cif