Crystallography Open Database

Information card for entry 4112213

Preview

Coordinates	4112213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 N O2
Calculated formula	C15 H19 N O2
SMILES	O=C([O-])C(C)C.[NH3+]Cc1c2c(cccc2)ccc1
Title of publication	Organic Layered Crystals with Adjustable Interlayer Distances of 1-Naphthylmethylammoniumn-Alkanoates and Isomerism of Hydrogen-Bond Networks by Steric Dimension
Authors of publication	Kazuki Sada; Katsunari Inoue; Tomoyuki Tanaka; Akira Tanaka; Attila Epergyes; Sadamu Nagahama; Akikazu Matsumoto; Mikiji Miyata
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	1764 - 1771
a	5.5705 ± 0.0004 Å
b	11.978 ± 0.001 Å
c	21.431 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1430 ± 0.3 Å³
Cell temperature	296.2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for all reflections included in the refinement	0.1601
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112213.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112213.cif
64581	2012-08-20	cif/ Adding structures of 4112213 via cif-deposit CGI script.	4112213.cif