Crystallography Open Database

Information card for entry 2108869

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Structure parameters

Common name	disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate
Chemical name	disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate
Formula	C5 H17 N5 Na2 O8
Calculated formula	C5 H17 N5 Na2 O8
Title of publication	A new guaninate hydrate K^+^·C~5~H~4~N~5~O^{-^}·H~2~O: crystal structure from 100 to 300K in a comparison with 2Na^+^·C~5~H~3~N~5~O^2{-^}·7H~2~O
Authors of publication	Gaydamaka, Anna A.; Arkhipov, Sergey G.; Boldyreva, Elena V.
Journal of publication	Acta Crystallographica Section B
Year of publication	2021
Journal volume	77
Journal issue	5
a	10.5488 ± 0.0002 Å
b	11.7577 ± 0.0002 Å
c	11.2563 ± 0.0003 Å
α	90°
β	101.456 ± 0.002°
γ	90°
Cell volume	1368.3 ± 0.05 Å³
Cell temperature	275 ± 2 K
Ambient diffraction temperature	275 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
269238 (current)	2021-09-22	cif/ hkl/ Adding structures of 2108857, 2108858, 2108859, 2108860, 2108861, 2108862, 2108863, 2108864, 2108865, 2108866, 2108867, 2108868, 2108869, 2108870 via cif-deposit CGI script.	2108869.cif 2108869.hkl