Crystallography Open Database

Information card for entry 7160182

Preview

Coordinates	7160182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H22 N6 S2
Calculated formula	C12 H22 N6 S2
Title of publication	Effective self-assembly of 21- and 14-membered azamacrocycles <i>via</i> condition-controlled cyclotrimerization or cyclodimerization of different thiosemicarbazide-based precursors.
Authors of publication	Fesenko, Anastasia A.; Grigoriev, Mikhail S.; Shutalev, Anatoly D.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	46
Pages of publication	9078 - 9093
a	9.725 ± 0.0003 Å
b	9.1469 ± 0.0002 Å
c	18.4748 ± 0.0005 Å
α	90°
β	97.306 ± 0.001°
γ	90°
Cell volume	1630.06 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0764
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1587
Weighted residual factors for all reflections included in the refinement	0.1714
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
296686 (current)	2024-12-06	cif/ Updating files of 7160182, 7160183 Original log message: Adding full bibliography for 7160182--7160183.cif.	7160182.cif
295488	2024-10-15	cif/ Adding structures of 7160182, 7160183 via cif-deposit CGI script.	7160182.cif