Crystallography Open Database

Information card for entry 2020995

2020994 << 2020995 >> 2020996

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Structure parameters

Common name	Isoguanine hydrochloride
Chemical name	6-Amino-2-oxo-1<i>H</i>,7<i>H</i>-purin-3-ium chloride
Formula	C5 H6 Cl N5 O
Calculated formula	C5 H6 Cl N5 O
SMILES	[Cl-].O=c1[nH+]c(N)c2[nH]cnc2[nH]1
Title of publication	Molecular tapes in the structure of isoguaninium chloride
Authors of publication	Budniak, Urszula Anna; Dominiak, Paulina Maria
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	1
Pages of publication	108 - 112
a	14.0359 ± 0.0006 Å
b	13.693 ± 0.0005 Å
c	7.7026 ± 0.0003 Å
α	90°
β	92.754 ± 0.004°
γ	90°
Cell volume	1478.68 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 0.1 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	0.0697
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1791
Weighted residual factors for all reflections included in the refinement	0.1924
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
205712 (current)	2018-01-26	cif/ hkl/ Adding structures of 2020995 via cif-deposit CGI script.	2020995.cif 2020995.hkl