Crystallography Open Database

Information card for entry 4511213

Preview

Coordinates	4511213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H8 N2
Calculated formula	C6 H8 N2
SMILES	n1c(cccc1)NC
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	7.868 ± 0.003 Å
b	8.766 ± 0.003 Å
c	18.138 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1251 ± 0.8 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1633
Weighted residual factors for all reflections included in the refinement	0.1712
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4511213.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.	4511213.cif
114966	2014-05-31	cif/ Adding structures of 4511210, 4511211, 4511212, 4511213, 4511214, 4511215, 4511216, 4511217 via cif-deposit CGI script.	4511213.cif