Crystallography Open Database

Information card for entry 7063631

Preview

Coordinates	7063631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8.67 H12 F1.67 N2.67 O0.33
Calculated formula	C8.66667 H12 F1.66667 N2.66667 O0.333333
Title of publication	Stable anion radicals based on a triazole-fused furazano[3,4-b]pyrazine scaffold
Authors of publication	Efanov, Daniil E.; Tolstikov, Svyatoslav E.; Romanenko, Galina V.; Letyagin, Gleb A.; Smirnova, Kristina A.; Chernavin, Platon A.; Veber, Sergey L.; Romashev, Nikolay F.; Osik, Natalya A.; Bogomyakov, Artem S.
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	10
Pages of publication	3869 - 3876
a	10.4306 ± 0.0006 Å
b	20.1188 ± 0.0012 Å
c	14.4748 ± 0.0009 Å
α	90°
β	99.556 ± 0.004°
γ	90°
Cell volume	2995.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2075
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.2248
Weighted residual factors for all reflections included in the refinement	0.3094
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
298990 (current)	2025-04-05	cif/ Updating files of 7063629, 7063630, 7063631 Original log message: Adding full bibliography for 7063629--7063631.cif.	7063631.cif
297582	2025-02-04	cif/ Adding structures of 7063629, 7063630, 7063631 via cif-deposit CGI script.	7063631.cif