Crystallography Open Database

Information card for entry 1505004

Preview

Coordinates	1505004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H13 N O2
Calculated formula	C10 H13 N O2
SMILES	OC(NC(=O)Cc1ccccc1)C
Title of publication	N-nitrosotolazoline: decomposition studies of a typical N-nitrosoimidazoline.
Authors of publication	Loeppky, Richard N.; Shi, Jianzheng
Journal of publication	Chemical research in toxicology
Year of publication	2008
Journal volume	21
Journal issue	2
Pages of publication	308 - 318
a	10.3423 ± 0.0008 Å
b	18.611 ± 0.0014 Å
c	4.9272 ± 0.0004 Å
α	90°
β	96.216 ± 0.001°
γ	90°
Cell volume	942.81 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0466
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	1505004.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505004.cif
44427	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 1505004 via cif-deposit CGI script.	1505004.cif