Crystallography Open Database

Information card for entry 4028074

Preview

Coordinates	4028074.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 N6 O2
Calculated formula	C27 H22 N6 O2
SMILES	O=N(=O)c1ccc(/N=N/N=C2N(c3c(N2Cc2ccccc2)cccc3)Cc2ccccc2)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	10.1554 ± 0.0004 Å
b	10.8156 ± 0.0004 Å
c	10.8847 ± 0.0004 Å
α	79.384 ± 0.003°
β	82.776 ± 0.003°
γ	74.162 ± 0.004°
Cell volume	1126.86 ± 0.08 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1
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
178459 (current)	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.	4028074.cif
94125	2014-01-21	cif/ Adding structures of 4028074 via cif-deposit CGI script.	4028074.cif