Crystallography Open Database

Information card for entry 4511263

Preview

Structure parameters

Formula	C11 H20 N8 O2
Calculated formula	C11 H20 N8 O2
SMILES	n1c(nc2c(nc[nH]2)c1N)N.O=CN(C)C.N(C=O)(C)C
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	13.978 ± 0.004 Å
b	8.0838 ± 0.0019 Å
c	13.895 ± 0.004 Å
α	90°
β	105.158 ± 0.004°
γ	90°
Cell volume	1515.4 ± 0.7 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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.	4511263.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.	4511263.cif
119044	2014-07-05	cif/ Updating files of 4511263, 4511264, 4511265 Original log message: Adding full bibliography for 4511263--4511265.cif.	4511263.cif
115950	2014-06-06	cif/ Adding structures of 4511263 via cif-deposit CGI script.	4511263.cif