Crystallography Open Database

Information card for entry 4114131

Preview

Coordinates	4114131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C351.3 H555.9 Ba2 Cl12.5 N95.4 O110.1 Si16
Calculated formula	C351.32 H543.74 Ba2 Cl12.54 N95.4 O110.1 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	46.662 ± 0.004 Å
b	24.259 ± 0.002 Å
c	45.111 ± 0.004 Å
α	90°
β	93.139 ± 0.002°
γ	90°
Cell volume	50988 ± 8 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1011
Residual factor for significantly intense reflections	0.0872
Weighted residual factors for significantly intense reflections	0.228
Weighted residual factors for all reflections included in the refinement	0.2369
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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.	4114131.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114131.cif
67413	2012-09-25	cif/ Adding structures of 4114131 via cif-deposit CGI script.	4114131.cif