Crystallography Open Database

Information card for entry 4115611

Preview

Coordinates	4115611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C176.38 H281 Ba N52 O59.5 Si8
Calculated formula	C176.39 H270.06 Ba N52.01 O59.5 Si8
Title of publication	Homochiral G-Quadruplexes with Ba2+ but Not with K+: The Cation Programs Enantiomeric Self-Recognition
Authors of publication	Xiaodong Shi; James C. Fettinger; Jeffery T. Davis
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	6738 - 6739
a	30.78 ± 0.004 Å
b	30.78 ± 0.004 Å
c	25.831 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	24473 ± 7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	79
Hermann-Mauguin space group symbol	I 4
Hall space group symbol	I 4
Residual factor for all reflections	0.0994
Residual factor for significantly intense reflections	0.0804
Weighted residual factors for significantly intense reflections	0.205
Weighted residual factors for all reflections included in the refinement	0.2203
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4115611.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115611.cif
69213	2012-12-04	cif/ Adding structures of 4115611 via cif-deposit CGI script.	4115611.cif