Crystallography Open Database

Information card for entry 7063805

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Coordinates	7063805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 N4
Calculated formula	C12 H12 N4
Title of publication	ANRORC-type reactions of azolo[1,5-a]pyrimidine-6-carbonitriles with O- and N-nucleophiles
Authors of publication	Aminov, Semen V.; Fedotov, Victor V.; Savateev, Konstantin V.; Neymash, Artyom O.; Ulomsky, Evgeny N.; Slepukhin, Pavel A.; Rusinov, Vladimir L.
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	21
Pages of publication	8627 - 8631
a	6.6736 ± 0.0004 Å
b	7.4873 ± 0.0004 Å
c	22.8768 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1143.09 ± 0.12 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.095
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1285
Weighted residual factors for all reflections included in the refinement	0.1557
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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