Crystallography Open Database

Information card for entry 2108864

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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	10.5318 ± 0.0002 Å
b	11.68404 ± 0.00019 Å
c	11.1931 ± 0.0002 Å
α	90°
β	101.563 ± 0.002°
γ	90°
Cell volume	1349.4 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.04
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	2108864.cif 2108864.hkl