Crystallography Open Database

Information card for entry 4509795

Preview

Coordinates	4509795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 N3 O5
Calculated formula	C14 H17 N3 O5
SMILES	O=C([O-])c1[nH]nc(c1)C(=O)O.O(c1ccc(CC[NH3+])cc1)C
Title of publication	Synthesis and Control of Single Layer and Polar 2-D Layered Architectures in a Series of Organic Layered Solids
Authors of publication	Ugono, Onome; Rath, Nigam P.; Beatty, Alica M.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	11
Pages of publication	4595
a	8.9976 ± 0.0007 Å
b	13.1796 ± 0.0011 Å
c	12.7539 ± 0.0011 Å
α	90°
β	108.714 ± 0.004°
γ	90°
Cell volume	1432.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0975
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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
179633 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/97.	4509795.cif
97496	2014-01-29	cif/ Adding structures of 4509794, 4509795, 4509796, 4509797, 4509798 via cif-deposit CGI script.	4509795.cif