Crystallography Open Database

Information card for entry 4112206

Preview

Coordinates	4112206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 N O2
Calculated formula	C14 H17 N O2
SMILES	O=C([O-])CC.[NH3+]Cc1cccc2c1cccc2
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	47.32 ± 0.01 Å
b	4.9123 ± 0.0008 Å
c	10.9439 ± 0.0007 Å
α	90°
β	91.24 ± 0.01°
γ	90°
Cell volume	2543.3 ± 0.7 Å³
Cell temperature	296.2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.2227
Goodness-of-fit parameter for all reflections included in the refinement	1.382
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.	4112206.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112206.cif
64574	2012-08-20	cif/ Adding structures of 4112206 via cif-deposit CGI script.	4112206.cif