Crystallography Open Database

Information card for entry 7217761

Preview

Coordinates	7217761.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cis-(N-((3-oxy)-5-(hydroxymethyl)-2-methylpyridin -4-yl)methylene)benzhydrazonato- methanol-dioxo-molybdenum(VI)
Formula	C16 H17 Mo N3 O6
Calculated formula	C16 H17 Mo N3 O6
SMILES	C1(=N[N]2=Cc3c(cnc(c3O[Mo]2(O1)(=O)(=O)[OH]C)C)CO)c1ccccc1
Title of publication	Pyridoxal hydrazonato molybdenum(VI) complexes: Assembly, Structure and Epoxidation (Pre)Catalyst testing under solvent-free conditions
Authors of publication	Pisk, Jana; Prugovečki, Biserka; Matković-Čalogović, Dubravka; Jednačak, Tomislav; Novak, Predrag; Agustin, Dominique; Vrdoljak, Visnja
Journal of publication	RSC Advances
Year of publication	2014
a	7.7727 ± 0.0005 Å
b	8.4948 ± 0.0004 Å
c	13.2876 ± 0.0008 Å
α	102.209 ± 0.005°
β	100.582 ± 0.005°
γ	95.244 ± 0.005°
Cell volume	835.14 ± 0.09 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0758
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
180508 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/77.	7217761.cif
121959	2014-08-15	cif/ Adding structures of 7217757, 7217758, 7217759, 7217760, 7217761, 7217762 via cif-deposit CGI script.	7217761.cif