Crystallography Open Database

Information card for entry 1502727

Preview

Coordinates	1502727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 N2 O
Calculated formula	C10 H14 N2 O
SMILES	n1c(cccc1C)NC(=O)C(C)C
Title of publication	Self-organization of 2-acylaminopyridines in the solid state and in solution.
Authors of publication	Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari
Journal of publication	The journal of physical chemistry. A
Year of publication	2010
Journal volume	114
Journal issue	38
Pages of publication	10421 - 10426
a	23.5657 ± 0.0004 Å
b	23.5657 ± 0.0004 Å
c	9.5946 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	4614.43 ± 0.15 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1622
Weighted residual factors for all reflections included in the refinement	0.1643
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502727.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502727.cif
36676	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502727 via cif-deposit CGI script.	1502727.cif