Crystallography Open Database

Information card for entry 4123588

Preview

Coordinates	4123588.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,4-dinitrophenol 4-dimethylaminopyridine-N-oxide
Formula	C13 H14 N4 O6
Calculated formula	C13 H14 N4 O6
SMILES	[n+]1(O)ccc(N(C)C)cc1.N(=O)(=O)c1cc(N(=O)=O)c([O-])cc1
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	6.8204 ± 0.0013 Å
b	7.4543 ± 0.0014 Å
c	28.371 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1442.4 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0365
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0708
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
138257 (current)	2015-06-05	cif/ Updating files of 4123587, 4123588, 4123589, 4123590 Original log message: Adding full bibliography for 4123587--4123590.cif.	4123588.cif
136288	2015-05-13	cif/ Adding structures of 4123588 via cif-deposit CGI script.	4123588.cif