Crystallography Open Database

Information card for entry 2019193

2019192 << 2019193 >> 2019194

Preview

Coordinates	2019193.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3,5,7-triphenyl-1,2-diazacyclohepta-1(7),2-diene
Formula	C23 H20 N2
Calculated formula	C23 H20 N2
SMILES	c1ccc(cc1)C1CC(=NN=C(C1)c1ccccc1)c1ccccc1
Title of publication	Two seven-membered heterocycles with 1,2-diaza ring N atoms: 3,5,7-triphenyl-1,2-diazacyclohepta-1(7),2-diene and 3,7-bis(2-hydroxyphenyl)-5-phenyl-1,2-diazacyclohepta-1(7),2-diene
Authors of publication	Shi, Yao-Cheng; Duan, Hong-Yang
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	1177 - 1180
a	9.4245 ± 0.0014 Å
b	10.6605 ± 0.0016 Å
c	18.405 ± 0.003 Å
α	80.2989 ± 0.0019°
β	85.094 ± 0.002°
γ	78.1155 ± 0.0019°
Cell volume	1781.2 ± 0.5 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0875
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019193.cif
89627	2013-11-06	cif/ Adding structures of 2019193, 2019194 via cif-deposit CGI script.	2019193.cif