Crystallography Open Database

Information card for entry 7232762

Preview

Coordinates	7232762.cif
Original paper (by DOI)	HTML

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 H3 N5 Na2 O8
SMILES	c1(nc(c2c(n1)nc[n-]2)[O-])N.[Na+].O.[Na+].O.O.O.O.O.O
Title of publication	Effect of pressure on slit channels in guanine sodium salt hydrate: a link to nucleobase intermolecular interactions
Authors of publication	Gaydamaka, Anna A.; Arkhipov, Sergey G.; Zakharov, Boris A.; Seryotkin, Yurii V.; Boldyreva, Elena V.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	30
Pages of publication	4484
a	10.5575 ± 0.0008 Å
b	11.58 ± 0.007 Å
c	11.1164 ± 0.0008 Å
α	90°
β	101.657 ± 0.007°
γ	90°
Cell volume	1331 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Ambient diffracton pressure	600000 kPa
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	0.11
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.1991
Weighted residual factors for all reflections included in the refinement	0.2229
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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
223665 (current)	2019-11-07	cif/ Updating files of 7232760, 7232761, 7232762, 7232763, 7232764, 7232765, 7232766 Original log message: Adding full bibliography for 7232760--7232766.cif.	7232762.cif
215026	2019-05-10	cif/ Adding structures of 7232760, 7232761, 7232762, 7232763, 7232764, 7232765, 7232766 via cif-deposit CGI script.	7232762.cif