Crystallography Open Database

Information card for entry 4109667

Preview

Coordinates	4109667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H50 N6 O19 S3
Calculated formula	C28 H46 N6 O19 S3
Title of publication	Encircled Proton
Authors of publication	Victor W. Day; Md. Alamgir Hossain; Sung Ok Kang; Douglas Powell; Gerald Lushington; Kristin Bowman-James
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8692 - 8693
a	7.2836 ± 0.0002 Å
b	16.2898 ± 0.0004 Å
c	35.9526 ± 0.0009 Å
α	90°
β	91.434 ± 0.002°
γ	90°
Cell volume	4264.38 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0764
Weighted residual factors for significantly intense reflections	0.1986
Weighted residual factors for all reflections included in the refinement	0.2103
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
178842 (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 4/10/96.	4109667.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109667.cif
58444	2012-05-28	cif/ Adding structures of 4109667 via cif-deposit CGI script.	4109667.cif