Crystallography Open Database

Information card for entry 4511264

Preview

Coordinates	4511264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H6 N6
Calculated formula	C5 H6 N6
SMILES	n1c(N)c2nc[nH]c2nc1N
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	18.711 ± 0.003 Å
b	18.711 ± 0.003 Å
c	10.843 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	3287.6 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0997
Residual factor for significantly intense reflections	0.0927
Weighted residual factors for significantly intense reflections	0.2186
Weighted residual factors for all reflections included in the refinement	0.2337
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
179659 (current)	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.	4511264.cif
119044	2014-07-05	cif/ Updating files of 4511263, 4511264, 4511265 Original log message: Adding full bibliography for 4511263--4511265.cif.	4511264.cif
115951	2014-06-06	cif/ Adding structures of 4511264 via cif-deposit CGI script.	4511264.cif