Crystallography Open Database

Information card for entry 1513171

Preview

Coordinates	1513171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H2 N2 O
Calculated formula	C11 H9 N3 O
SMILES	ON=C(c1cccnc1)c1cccnc1
Title of publication	A novel UV-MALDI-MS analytical approach for determination of halogenated phenyl-containing pesticides
Authors of publication	Ivanova, Bojidarka; Spiteller, Michael
Journal of publication	Ecotoxicology and Environmental Safety
Year of publication	2013
Journal volume	91
Pages of publication	86 - 95
a	10.5942 ± 0.001 Å
b	9.8494 ± 0.0013 Å
c	19.646 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2050 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1585
Residual factor for significantly intense reflections	0.1396
Weighted residual factors for significantly intense reflections	0.2466
Weighted residual factors for all reflections included in the refinement	0.251
Goodness-of-fit parameter for all reflections included in the refinement	2.575
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513171.cif
91952	2013-12-30	cif/1/51/ (saulius@koala.ibt.lt) Fixing publication year and adding last page in COD entries 1513169 -- 1513170.	1513171.cif
91916	2013-12-19	cif/1/51/31/ Fixing bibliographies for CIFs 1513163-1513172: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing.	1513171.cif
91820	2013-12-13	cif/ Adding structures of 1513171 via cif-deposit CGI script.	1513171.cif