Crystallography Open Database

Information card for entry 4511265

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Structure parameters

Formula	C5 H8 N6 O
Calculated formula	C5 H8 N6 O
SMILES	n1c(N)c2nc[nH]c2nc1N.O
Title of publication	Solvent Dependent Structures of Hydrogen-Bonded Organic Frameworks of 2,6-Diaminopurine
Authors of publication	Li, Peng; Alduhaish, Osamah; Arman, Hadi D.; Wang, Hailong; Alfooty, Khalid; Chen, Banglin
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	7
Pages of publication	3634
a	8.861 ± 0.007 Å
b	9.424 ± 0.006 Å
c	9.49 ± 0.006 Å
α	69.25 ± 0.06°
β	73.03 ± 0.06°
γ	73.75 ± 0.06°
Cell volume	694.9 ± 0.9 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4511265.cif
179659	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/12.	4511265.cif
119044	2014-07-05	cif/ Updating files of 4511263, 4511264, 4511265 Original log message: Adding full bibliography for 4511263--4511265.cif.	4511265.cif
115952	2014-06-06	cif/ Adding structures of 4511265 via cif-deposit CGI script.	4511265.cif