Crystallography Open Database

Information card for entry 4118526

Preview

Coordinates	4118526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H19.67 Cl N6 O3.33 S
Calculated formula	C11 H19.6667 Cl N6 O3.33333 S
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	7.6821 ± 0.0002 Å
b	23.6828 ± 0.0006 Å
c	9.2228 ± 0.0002 Å
α	90°
β	104.395 ± 0.002°
γ	90°
Cell volume	1625.26 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0714
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	4118526.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4118526.cif
76066	2013-03-15	cif/ Adding structures of 4118526 via cif-deposit CGI script.	4118526.cif