Crystallography Open Database

Information card for entry 7210430

Preview

Coordinates	7210430.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	KE14PCY13 4-HO-PhC(CN)=NOH, 2,3,5,6-Me4-pyridine-1-oxide
Formula	C16 H18 N4 O3
Calculated formula	C16 H18 N4 O3
SMILES	c1(ccc(O)cc1)C(=N\O)\C#N.n1(=O)c(c(nc(c1C)C)C)C
Title of publication	Competing hydrogen-bond donors: phenols vs. cyanooximes
Authors of publication	Aakeröy, Christer B.; Epa, Kanishka N.; Forbes, Safiyyah; Desper, John
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	30
Pages of publication	5946
a	15.4477 ± 0.0008 Å
b	15.7463 ± 0.0008 Å
c	6.4254 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1562.94 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
180435 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/04.	7210430.cif
87623	2013-08-27	cif/ Adding structures of 7210430, 7210431, 7210432, 7210433, 7210434 via cif-deposit CGI script.	7210430.cif