Crystallography Open Database

Information card for entry 7107444

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Structure parameters

Chemical name	5-Phenyl-2-p-tolyl-2H-tetrazole
Formula	C14 H12 N4
Calculated formula	C14 H12 N4
SMILES	n1nn(nc1c1ccccc1)c1ccc(cc1)C
Title of publication	Efficient synthesis of 2,5-disubstituted tetrazoles via the Cu2O-catalyzed aerobic oxidative direct cross-coupling of N-H free tetrazoles with boronic acids
Authors of publication	Fushe Han; Yu Li; Lianxun Gao
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	2719
a	11.0155 ± 0.0011 Å
b	11.3718 ± 0.0011 Å
c	9.8061 ± 0.001 Å
α	90°
β	91.6242 ± 0.0018°
γ	90°
Cell volume	1227.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0774
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7107444.cif
180178	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/74.	7107444.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7107444.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7107444.cif
34309	2012-02-16	../uploads/cif-deposit/cod/cif Adding structures of 7107444 via cif-deposit CGI script.	7107444.cif