Crystallography Open Database

Information card for entry 4114128

Preview

Coordinates	4114128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C346 H555 Ba2 N97 O110 Si16
Calculated formula	C346 H535 Ba2 N97 O109.99 Si16
Title of publication	Lipophilic G-Quadruplexes Are Self-Assembled Ion Pair Receptors, and the Bound Anion Modulates the Kinetic Stability of These Complexes
Authors of publication	Xiaodong Shi; Katherine M. Mullaugh; James C. Fettinger; Yun Jiang; Steven A. Hofstadler; Jeffery T. Davis
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	10830 - 10841
a	25.3192 ± 0.0002 Å
b	25.3192 ± 0.0002 Å
c	64.098 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	35585.7 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0944
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for significantly intense reflections	0.1984
Weighted residual factors for all reflections included in the refinement	0.2134
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
178912 (current)	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 4/11/41.	4114128.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114128.cif
67410	2012-09-25	cif/ Adding structures of 4114128 via cif-deposit CGI script.	4114128.cif