Crystallography Open Database

Information card for entry 1549525

Preview

Coordinates	1549525.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cytosinium chloride
Formula	C4 H6 Cl N3 O
Calculated formula	C4 H6 Cl N3 O
SMILES	[Cl-].O=c1[nH]ccc([nH+]1)N
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	8.1481 ± 0.0001 Å
b	6.8774 ± 0.0001 Å
c	10.9947 ± 0.0001 Å
α	90°
β	95.97 ± 0.001°
γ	90°
Cell volume	612.777 ± 0.013 Å³
Cell temperature	89.9 ± 0.3 K
Ambient diffraction temperature	89.9 ± 0.3 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0159
Weighted residual factors for significantly intense reflections	0.0237
Weighted residual factors for all reflections included in the refinement	0.0237
Goodness-of-fit parameter for all reflections included in the refinement	1.21
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
208221 (current)	2018-06-08	cif/ Adding structures of 1549525, 1549526, 1549527 via cif-deposit CGI script.	1549525.cif