Crystallography Open Database

Information card for entry 1563999

Preview

Coordinates	1563999.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-Benzyl-3-hydroxy-2-methylpyridine-4(1H)-selenone
Formula	C13 H13 N O Se
Calculated formula	C13 H13 N O Se
SMILES	[Se]=C1C(O)=C(N(C=C1)Cc1ccccc1)C
Title of publication	First insights into the novel class of organometallic compounds bearing a bidentate selenopyridone coordination motif: Synthesis, characterization, stability and biological investigations
Authors of publication	Harringer, Sophia; Matzinger, Manuel; Gajic, Natalie; Hejl, Michaela; Jakupec, Michael A.; Kandioller, Wolfgang; Keppler, Bernhard K.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	513
Pages of publication	119919
a	7.1172 ± 0.0004 Å
b	8.2231 ± 0.0005 Å
c	11.2069 ± 0.0006 Å
α	109.332 ± 0.002°
β	95.12 ± 0.003°
γ	107.446 ± 0.002°
Cell volume	577.35 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0266
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
267325 (current)	2021-07-07	cif/ Adding structures of 1563999 via cif-deposit CGI script.	1563999.cif