Crystallography Open Database

Information card for entry 2238688

Preview

Coordinates	2238688.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>E</i>)-1-(3-Formylphenyl)-2-(2-oxidonaphthalen-1-yl)diazen-1-ium
Formula	C17 H12 N2 O2
Calculated formula	C17 H12 N2 O2
SMILES	O=Cc1cccc(c1)N/N=C1\C(=O)C=Cc2c1cccc2
Title of publication	(<i>E</i>)-1-(3-Formylphenyl)-2-(2-oxidonaphthalen-1-yl)diazen-1-ium
Authors of publication	Mili, Assia; Benosmane, Ali; Benaouida, Mohamed Amine; Bouchoul, Abdelkader; Bouaoud, Salah Eddine
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1498
a	5.601 ± 0.004 Å
b	7.78 ± 0.005 Å
c	29.7 ± 0.02 Å
α	90°
β	94.624 ± 0.016°
γ	90°
Cell volume	1290 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1272
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238688.cif
89647	2013-11-06	cif/ Adding structures of 2238688 via cif-deposit CGI script.	2238688.cif