Crystallography Open Database

Information card for entry 4114129

Preview

Coordinates	4114129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C682.5 H1110.5 Ba4 Cl1.5 N190 O212 Si32
Calculated formula	C682.5 H1061.5 Ba4 Cl1.5 N190 O211.95 Si32
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	53.2556 ± 0.0018 Å
b	66.114 ± 0.002 Å
c	27.398 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	96467 ± 5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1455
Residual factor for significantly intense reflections	0.098
Weighted residual factors for significantly intense reflections	0.2552
Weighted residual factors for all reflections included in the refinement	0.2862
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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.	4114129.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114129.cif
67411	2012-09-25	cif/ Adding structures of 4114129 via cif-deposit CGI script.	4114129.cif