Crystallography Open Database

Information card for entry 1507653

Preview

Coordinates	1507653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 N3 O2
Calculated formula	C8 H7 N3 O2
SMILES	C1(c2ccccc2C([nH]1)=NO)=NO
Title of publication	Cyclic Imide Dioximes: Formation and Hydrolytic Stability
Authors of publication	Kang, Sung Ok; Vukovic, Sinisa; Custelcean, Radu; Hay, Benjamin P.
Journal of publication	Industrial & Engineering Chemistry Research
Year of publication	2012
Journal volume	51
Journal issue	19
Pages of publication	6619
a	12.2405 ± 0.0016 Å
b	14.1448 ± 0.0019 Å
c	4.6082 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	797.86 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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.	1507653.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507653.cif
59756	2012-06-13	cif/ Adding structures of 1507653 via cif-deposit CGI script.	1507653.cif