Crystallography Open Database

Information card for entry 4113382

Preview

Coordinates	4113382.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tripodand 1-Fe-Cs
Formula	C68 H72 Cl Cs F12 Fe N8 O13 P2
Calculated formula	C68 H72 Cl Cs F12 Fe N8 O13 P2
Title of publication	Remarkably Large Positive and Negative Allosteric Effects on Ion Recognition by the Formation of a Novel Helical Pseudocryptand
Authors of publication	Tatsuya Nabeshima; Yuko Yoshihira; Toshiyuki Saiki; Shigehisa Akine; Ernst Horn
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	28 - 29
a	22.896 ± 0.008 Å
b	13.887 ± 0.006 Å
c	24.427 ± 0.006 Å
α	90°
β	106.36 ± 0.02°
γ	90°
Cell volume	7452 ± 5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.0615
Goodness-of-fit parameter for all reflections included in the refinement	1.689
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4113382.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113382.cif
66612	2012-09-12	cif/ Adding structures of 4113382 via cif-deposit CGI script.	4113382.cif