Crystallography Open Database

Information card for entry 4118532

Preview

Coordinates	4118532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 N4 O2 S2
Calculated formula	C9 H12 N4 O2 S2
SMILES	s1ccnc1NC(Nc1sccn1)[C@H](O)CO
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	6.9855 ± 0.0002 Å
b	9.2101 ± 0.0003 Å
c	18.4318 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1185.85 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0232
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0574
Weighted residual factors for all reflections included in the refinement	0.0582
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
210883 (current)	2018-09-12	cif/4/ Updating bibliography in entries 4118521-4118532, 4121805-4121806. Marking entries 4121805-4121806 as duplicates of entries 4118527, 4118530.	4118532.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.	4118532.cif
76072	2013-03-15	cif/ Adding structures of 4118532 via cif-deposit CGI script.	4118532.cif