Crystallography Open Database

Information card for entry 4113381

Preview

Coordinates	4113381.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tripodand 1-Fe
Formula	C66 H71 F12 Fe N7 O10 P2
Calculated formula	C66 H69 F11.94 Fe N7 O9.99 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	13.7573 ± 0.0005 Å
b	13.7573 ± 0.0005 Å
c	125.44 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	20560.5 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.1124
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.1675
Weighted residual factors for all reflections included in the refinement	0.1936
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
178904 (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 4/11/33.	4113381.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113381.cif
66611	2012-09-12	cif/ Adding structures of 4113381 via cif-deposit CGI script.	4113381.cif