Crystallography Open Database

Information card for entry 4028075

Preview

Structure parameters

Formula	C28 H25 I N6 O2
Calculated formula	C28 H25 I N6 O2
SMILES	[I-].O=N(=O)c1ccc(N(N=Nc2n(c3c([n+]2Cc2ccccc2)cccc3)Cc2ccccc2)C)cc1
Title of publication	Push-Pull Triazenes Derived from 1-(Benzylideneamino)- and 1-(Sulfonimido)-azolylidenes
Authors of publication	Davit Jishkariani; C. Dennis Hall; Aydin Demircan; Blake J. Tomlin; Peter J. Steel; Alan R. Katritzky
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	3349 - 3354
a	7.65041 ± 0.00017 Å
b	14.0243 ± 0.0003 Å
c	24.1551 ± 0.0006 Å
α	90°
β	91.567 ± 0.002°
γ	90°
Cell volume	2590.67 ± 0.1 Å³
Cell temperature	393 ± 2 K
Ambient diffraction temperature	393 ± 2 K
Number of distinct elements	5
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	0.0477
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028075.cif
178459	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028075.cif
94126	2014-01-21	cif/ Adding structures of 4028075 via cif-deposit CGI script.	4028075.cif