Crystallography Open Database

Information card for entry 4503605

Preview

Coordinates	4503605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 N5 O4
Calculated formula	C11 H11 N5 O4
SMILES	O=C(Nc1cnccc1)Nc1c[nH+]ccc1.O=N(=O)[O-]
Title of publication	Hydrogen-Bonded Helices for Anion Binding and Separation
Authors of publication	Custelcean, Radu; Jiang, De-en; Hay, Benjamin P.; Luo, Wensui; Gu, Baohua
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	6
Pages of publication	1909
a	12.5138 ± 0.0006 Å
b	7.2841 ± 0.0003 Å
c	13.799 ± 0.0006 Å
α	90°
β	103.297 ± 0.001°
γ	90°
Cell volume	1224.08 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
179571 (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 4/50/36.	4503605.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503605.cif
41661	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503602, 4503603, 4503604, 4503605, 4503606, 4503607, 4503608, 4503609, 4503610, 4503611 via cif-deposit CGI script.	4503605.cif