Crystallography Open Database

Information card for entry 4510721

Preview

Coordinates	4510721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H19 N5 O5 Zn
Calculated formula	C12 H19 N5 O5 Zn
SMILES	[Zn]1([O]=C(O1)C)(OC(=O)C)([OH2])[n]1c2cnc(nc2n(CCC)c1)N
Title of publication	Crystal Engineering with Modified 2-Aminopurine and Group 12 Metal Ions
Authors of publication	Mohapatra, Balaram; Verma, Sandeep
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	7
Pages of publication	2716
a	7.626 ± 0.005 Å
b	9.537 ± 0.005 Å
c	11.045 ± 0.005 Å
α	85.705 ± 0.005°
β	87.256 ± 0.005°
γ	80.423 ± 0.005°
Cell volume	789.4 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.2014
Goodness-of-fit parameter for all reflections included in the refinement	1.166
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179654 (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 4/51/07.	4510721.cif
113130	2014-05-08	cif/ Adding structures of 4510720, 4510721, 4510722, 4510723, 4510724 via cif-deposit CGI script.	4510721.cif