Crystallography Open Database

Information card for entry 2021957

2021956 << 2021957 >> 2021958

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Structure parameters

Chemical name	2-Amino-6-oxo-6,7-dihydro-1<i>H</i>-purin-9-ium tetrachloridogold(III) hemihydrate
Formula	C5 H7 Au Cl4 N5 O1.5
Calculated formula	C5 H7 Au Cl4 N5 O1.5
SMILES	[Au](Cl)(Cl)(Cl)[Cl-].O=c1[nH]c(N)nc2[nH+]c[nH]c12.O
Title of publication	Syntheses and crystal structures of new aurate salts of adenine or guanine nucleobases
Authors of publication	Savchenkov, Anton; Demina, Ludmila; Safonov, Alexey; Grigoriev, Mikhail; Solovov, Roman; Abkhalimov, Evgeny
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	2
a	8.1408 ± 0.0002 Å
b	11.9063 ± 0.0004 Å
c	12.4678 ± 0.0004 Å
α	84.918 ± 0.002°
β	84.475 ± 0.002°
γ	85.649 ± 0.001°
Cell volume	1195.35 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0637
Weighted residual factors for all reflections included in the refinement	0.0661
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
246948 (current)	2020-01-17	cif/ hkl/ Adding structures of 2021956, 2021957 via cif-deposit CGI script.	2021957.cif 2021957.hkl