Crystallography Open Database

Information card for entry 4503602

Preview

Coordinates	4503602.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-HCl
Formula	C11 H11 Cl N4 O
Calculated formula	C11 H11 Cl N4 O
SMILES	[Cl-].O=C(Nc1cnccc1)Nc1c[nH+]ccc1
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	11.6266 ± 0.001 Å
b	7.7488 ± 0.0007 Å
c	13.1143 ± 0.0011 Å
α	90°
β	102.664 ± 0.002°
γ	90°
Cell volume	1152.75 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.039
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4503602.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503602.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.	4503602.cif