Crystallography Open Database

Information card for entry 7210157

Preview

Coordinates	7210157.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-Aminopyridinium 4-nitrophenolate 4-nitrophenol
Chemical name	4-Aminopyridinium 4-nitrophenolate 4-nitrophenol
Formula	C17 H16 N4 O6
Calculated formula	C17 H16 N4 O6
SMILES	O=N(=O)c1ccc(O)cc1.O=N(=O)c1ccc([O-])cc1.[nH+]1ccc(N)cc1
Title of publication	New acentric materials constructed from aminopyridines and 4-nitrophenol
Authors of publication	Draguta, Sergiu; Fonari, Marina S.; Masunov, Artëm E.; Zazueta, Joel; Sullivan, Shannon; Antipin, Mikhail Yu.; Timofeeva, Tatiana V.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	23
Pages of publication	4700
a	5.4942 ± 0.0004 Å
b	15.1735 ± 0.001 Å
c	10.498 ± 0.0007 Å
α	90°
β	101.707 ± 0.001°
γ	90°
Cell volume	856.97 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0249
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0688
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
180432 (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 7/21/01.	7210157.cif
87046	2013-07-13	cif/ Adding structures of 7210157, 7210158, 7210159, 7210160, 7210161, 7210162 via cif-deposit CGI script.	7210157.cif