Crystallography Open Database

Information card for entry 2240446

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Structure parameters

Chemical name	5,7-Diphenyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine
Formula	C16 H13 N5
Calculated formula	C16 H13 N5
SMILES	n1nnn2c1NC(=CC2c1ccccc1)c1ccccc1
Title of publication	Crystal structure of 5,7-diphenyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine
Authors of publication	Price, Ivy K.; Rougeot, Celine; Hein, Jason E.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	3
Pages of publication	o192
a	12.6931 ± 0.0008 Å
b	10.9284 ± 0.0006 Å
c	18.8915 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2620.5 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181904 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04	2240446.cif 2240446.hkl
181324	2016-04-03	hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04.	2240446.cif 2240446.hkl
176809	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2240446.cif 2240446.hkl
132176	2015-02-21	cif/ hkl/ Adding structures of 2240446 via cif-deposit CGI script.	2240446.cif 2240446.hkl