Crystallography Open Database

Information card for entry 2021956

2021955 << 2021956 >> 2021957

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Structure parameters

Chemical name	6-Amino-7<i>H</i>-purine-1,9-diium tetrachloridogold(III) chloride monohydrate
Formula	C5 H9 Au Cl5 N5 O
Calculated formula	C5 H9 Au Cl5 N5 O
SMILES	[Au](Cl)(Cl)(Cl)[Cl-].[Cl-].O.Nc1[nH+]cnc2[nH]c[nH+]c12
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	15.7712 ± 0.001 Å
b	13.0392 ± 0.0008 Å
c	13.0556 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2684.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0217
Residual factor for significantly intense reflections	0.0195
Weighted residual factors for significantly intense reflections	0.0377
Weighted residual factors for all reflections included in the refinement	0.0383
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	2021956.cif 2021956.hkl