Crystallography Open Database

Information card for entry 7206360

7206359 << 7206360 >> 7206361

Preview

Coordinates	7206360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 N3 O5
Calculated formula	C13 H17 N3 O5
SMILES	O=C([O-])c1[nH]nc(c1)C(=O)O.[NH3+]c1c(cccc1)CC.O
Title of publication	Exceptions to the rule: new hydrogen-bonded networks from an old reliable
Authors of publication	Ugono, Onome; Rath, Nigam P.; Beatty, Alicia M.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	3
Pages of publication	753
a	7.6474 ± 0.0007 Å
b	8.8813 ± 0.0008 Å
c	11.2042 ± 0.0011 Å
α	95.515 ± 0.005°
β	105.036 ± 0.005°
γ	109.059 ± 0.004°
Cell volume	680.87 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
180394 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/63.	7206360.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206360.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206360.cif
27346	2011-10-03	../uploads/cif-deposit/cod/cif Adding structures of 7206359, 7206360, 7206361, 7206362, 7206363, 7206364, 7206365 via cif-deposit CGI script.	7206360.cif