Crystallography Open Database

Information card for entry 4112210

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Coordinates	4112210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H31 N O2
Calculated formula	C21 H31 N O2
SMILES	O=C([O-])CCCCCCCCC.[NH3+]Cc1c2ccccc2ccc1
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	10.8779 ± 0.0008 Å
b	4.7946 ± 0.0005 Å
c	36.692 ± 0.004 Å
α	90°
β	94.818 ± 0.006°
γ	90°
Cell volume	1906.9 ± 0.3 Å³
Cell temperature	203.2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/a 1
Hall space group symbol	-P 2ya
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for all reflections included in the refinement	0.1628
Goodness-of-fit parameter for all reflections included in the refinement	1.278
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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