Crystallography Open Database

Information card for entry 7219303

7219302 << 7219303 >> 7219304

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Structure parameters

Formula	C14 H11 N5
Calculated formula	C14 H11 N5
SMILES	c1cccc(c2nnc(c3ccc(cc3)C)nn2)n1
Title of publication	Novel 3,6-Unsymmetrically Disubstituted-1,2,4,5-Tetrazines: S-Induced One-Pot Synthesis, Properties and Theoretical Study
Authors of publication	Li, chen; Ge, Haixia; Yin, Bing; She, Mengyao; Liu, Ping; Li, Xiangdong; Li, Jianli
Journal of publication	RSC Adv.
Year of publication	2015
a	11.781 ± 0.004 Å
b	8.473 ± 0.003 Å
c	24.554 ± 0.009 Å
α	90°
β	91.214 ± 0.006°
γ	90°
Cell volume	2450.4 ± 1.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.129
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	1
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219303.cif
180524	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/93.	7219303.cif
129671	2015-01-15	cif/ Adding structures of 7219303 via cif-deposit CGI script.	7219303.cif