Crystallography Open Database

Information card for entry 4118522

Preview

Structure parameters

Formula	C8 H10 N6 O S
Calculated formula	C8 H10 N6 O S
SMILES	S1C(N)=N[C@H]2n3c(NC[C@@H]12)c(nc3)C(=O)N.S1C(N)=N[C@@H]2n3c(NC[C@H]12)c(nc3)C(=O)N
Title of publication	Multicomponent Assembly of Proposed DNA Precursors in Water
Authors of publication	Powner, Matthew W.; Zheng, Shao-Liang; Szostak, Jack W.
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Journal issue	33
Pages of publication	13889 - 13895
a	16.434 ± 0.005 Å
b	11.857 ± 0.003 Å
c	4.9575 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	966 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118522.cif
210883	2018-09-12	cif/4/ Updating bibliography in entries 4118521-4118532, 4121805-4121806. Marking entries 4121805-4121806 as duplicates of entries 4118527, 4118530.	4118522.cif
178956	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/85.	4118522.cif
76062	2013-03-15	cif/ Adding structures of 4118522 via cif-deposit CGI script.	4118522.cif