Crystallography Open Database

Information card for entry 2238713

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Structure parameters

Chemical name	3-Methyl-4-(2-phenyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)furazan
Formula	C14 H10 N6 O
Calculated formula	C14 H10 N6 O
SMILES	Cc1nonc1c1ccnc2n1nc(n2)c1ccccc1
Title of publication	3-Methyl-4-(2-phenyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)furazan
Authors of publication	Suponitsky, Kyrill Yu.; Chernyshev, Victor M.; Palysaeva, Nadezhda V.; Sheremetev, Aleksei B.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1648 - o1649
a	11.1397 ± 0.0006 Å
b	15.6579 ± 0.0008 Å
c	7.3952 ± 0.0004 Å
α	90°
β	101.332 ± 0.001°
γ	90°
Cell volume	1264.76 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0498
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238713.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238713.cif
91107	2013-12-09	cif/ Adding structures of 2238713 via cif-deposit CGI script.	2238713.cif