Crystallography Open Database

Information card for entry 4108396

Preview

Coordinates	4108396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 N6 O
Calculated formula	C11.1443 H14.336 N6.048 O1.048
Title of publication	G^C Quartet - A DNA-Inspired Janus-GC Heterocycle: Synthesis, Structural Analysis, and Self-Organization
Authors of publication	Ali Asadi; Brian O. Patrick; David M. Perrin
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	12860 - 12861
a	28.827 ± 0.002 Å
b	28.827 ± 0.002 Å
c	7.7483 ± 0.0013 Å
α	90°
β	90°
γ	120°
Cell volume	5576.2 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178829 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/83.	4108396.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108396.cif
56750	2012-05-15	cif/ Adding structures of 4108396 via cif-deposit CGI script.	4108396.cif