Crystallography Open Database

Information card for entry 7111205

Preview

Coordinates	7111205.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-amidiniumcarbamoyl-5-hydroxyimidazole perchlorate
Formula	C5 H8 Cl N5 O6
Calculated formula	C5 H8 Cl N5 O6
SMILES	[NH+]1=CNC(C1=O)=C([O-])NC(=[NH2+])N.Cl(=O)(=O)(=O)[O-]
Title of publication	Novel oxidation products from guanine nucleosides reacted with dimethyldioxirane
Authors of publication	Davies, R. Jeremy H.; Stevenson, Clarke; Kumar, Shiv; Lyle, Jason; Cosby, Lisa; Malone, John F.; Boyd, Derek R.; Sharma, Narain D.; Hunter, Ann P.; Stein, Bridget K.
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	13
Pages of publication	1378
a	4.825 ± 0.003 Å
b	9.812 ± 0.005 Å
c	10.052 ± 0.005 Å
α	100.444 ± 0.007°
β	94.615 ± 0.007°
γ	91.416 ± 0.007°
Cell volume	466.1 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.093
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
180226 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/12.	7111205.cif
96351	2014-01-29	cif/ Adding structures of 7111205 via cif-deposit CGI script.	7111205.cif