Crystallography Open Database

Information card for entry 4123587

Preview

Coordinates	4123587.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,4-dinitrophenol 4-methylpyridine-N-oxide
Formula	C12 H11 N3 O6
Calculated formula	C12 H11 N3 O6
SMILES	c1(c(cc(cc1)N(=O)=O)N(=O)=O)O.c1cc(ccn1=O)C
Title of publication	Determination of Hydrogen Bond Structure in Water versus Aprotic Environments To Test the Relationship Between Length and Stability.
Authors of publication	Sigala, Paul A.; Ruben, Eliza A.; Liu, Corey W.; Piccoli, Paula M. B.; Hohenstein, Edward G.; Martínez, Todd J; Schultz, Arthur J.; Herschlag, Daniel
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	17
Pages of publication	5730 - 5740
a	6.5577 ± 0.0008 Å
b	7.6142 ± 0.001 Å
c	25.315 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1264 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
138257 (current)	2015-06-05	cif/ Updating files of 4123587, 4123588, 4123589, 4123590 Original log message: Adding full bibliography for 4123587--4123590.cif.	4123587.cif
136287	2015-05-13	cif/ Adding structures of 4123587 via cif-deposit CGI script.	4123587.cif