Crystallography Open Database

Information card for entry 1549527

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Structure parameters

Chemical name	guaninium dichloride
Formula	C2.5 H3.5 Cl N2.5 O0.5
Calculated formula	C2.5 H3.5 Cl N2.5 O0.5
SMILES	O=c1[nH]c(N)[nH+]c2[nH]c[nH+]c12.[Cl-].[Cl-]
Title of publication	Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions
Authors of publication	Kumar, Prashant; Cabaj, Malgorzata Katarzyna; Pazio, Aleksandra; Dominiak, Paulina Maria
Journal of publication	IUCrJ
Year of publication	2018
Journal volume	5
Journal issue	4
a	13.5939 ± 0.0005 Å
b	6.4841 ± 0.0002 Å
c	9.86 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	869.1 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for significantly intense reflections	0.0179
Weighted residual factors for significantly intense reflections	0.019
Weighted residual factors for all reflections included in the refinement	0.019
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1549527.cif
208221	2018-06-08	cif/ Adding structures of 1549525, 1549526, 1549527 via cif-deposit CGI script.	1549527.cif