Crystallography Open Database

Information card for entry 1513798

Preview

Coordinates	1513798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H15 N5 O7
Calculated formula	C11 H15 N5 O7
SMILES	O[C@H]1[C@@H](O[C@@H]([C@H]1O)CO)N1C=NC(N)=C2C(=O)NC(=O)N=C12.O
Title of publication	Complex self-assembly of pyrimido[4,5-d]pyrimidine nucleoside supramolecular structures.
Authors of publication	Zhao, Hang; Guo, Xiurong; He, Shiliang; Zeng, Xin; Zhou, Xinglong; Zhang, Chaoliang; Hu, Jing; Wu, Xiaohua; Xing, Zhihua; Chu, Liangyin; He, Yang; Chen, Qianming
Journal of publication	Nature communications
Year of publication	2014
Journal volume	5
Pages of publication	3108
a	5.6548 ± 0.0014 Å
b	27.587 ± 0.007 Å
c	8.526 ± 0.002 Å
α	90°
β	95.291 ± 0.005°
γ	90°
Cell volume	1324.4 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513798.cif
106121	2014-03-14	cif/ Adding structures of 1513798 via cif-deposit CGI script.	1513798.cif