Crystallography Open Database

Information card for entry 7060606

Preview

Coordinates	7060606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 N2 O3 S2 Si
Calculated formula	C15 H20 N2 O3 S2 Si
Title of publication	The synthesis, characterization, and theoretical analysis of novel Si-substituted silylethyl derivatives of 2-mercaptobenzoxazole and 2-mercaptobenzothiazole
Authors of publication	Trofimova, Olga; Grebneva, Ekaterina; Bolgova, Yuliya; Belogolova, Elena; Emel’yanov, Artem; Albanov, Alexander; Borodina, Tat’yana; Ivanova, Anastasiya; Korzhova, Svetlana; Pozdnyakov, Alexander
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	21
Pages of publication	9416 - 9426
a	13.187 ± 0.005 Å
b	10.587 ± 0.004 Å
c	13.213 ± 0.005 Å
α	90°
β	117.361 ± 0.016°
γ	90°
Cell volume	1638.3 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	6
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	0.0253
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.0638
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
266151 (current)	2021-06-05	cif/ Updating files of 7060605, 7060606 Original log message: Adding full bibliography for 7060605--7060606.cif.	7060606.cif
264383	2021-04-22	cif/ Adding structures of 7060605, 7060606 via cif-deposit CGI script.	7060606.cif