Crystallography Open Database

Information card for entry 4511210

Preview

Coordinates	4511210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 N4 O6
Calculated formula	C18 H18 N4 O6
SMILES	O=N(=O)c1ccc(O)cc1.[O-]c1ccc(N(=O)=O)cc1.[nH+]1ccc(NC)cc1
Title of publication	Unusual Chemical Ratio, Z″ Values, and Polymorphism in Three NewN-Methyl Aminopyridine‒4-Nitrophenol Adducts
Authors of publication	Draguta, Sergiu; Yakovenko, Andrey A.; Fonari, Marina S.; Timofeeva, Tatiana V.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	7
Pages of publication	3423
a	19.836 ± 0.01 Å
b	7.193 ± 0.004 Å
c	12.924 ± 0.006 Å
α	90°
β	98.587 ± 0.008°
γ	90°
Cell volume	1823.3 ± 1.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0738
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
179659 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/12.	4511210.cif
119046	2014-07-05	cif/ Updating files of 4511210, 4511211, 4511212, 4511213, 4511214, 4511215, 4511216, 4511217 Original log message: Adding full bibliography for 4511210--4511217.cif.	4511210.cif
114966	2014-05-31	cif/ Adding structures of 4511210, 4511211, 4511212, 4511213, 4511214, 4511215, 4511216, 4511217 via cif-deposit CGI script.	4511210.cif