Crystallography Open Database

Information card for entry 4505582

Preview

Coordinates	4505582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C123 H130 Gd0.33 O34.5 P4 S5
Calculated formula	C123 H101 Gd0.33 O34.49 P4 S5
Title of publication	Conformationally Flexiblep-Sulfonated Calix[5]arene Binding with Large Bis-Phosphonium Cations
Authors of publication	Ling, Irene; Alias, Yatimah; Skelton, Brian W.; Raston, Colin L.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	3
Pages of publication	1564
a	17.3959 ± 0.0006 Å
b	18.1202 ± 0.0005 Å
c	25.2906 ± 0.0007 Å
α	72.424 ± 0.003°
β	70.744 ± 0.003°
γ	63.2 ± 0.003°
Cell volume	6605.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1715
Residual factor for significantly intense reflections	0.1021
Weighted residual factors for significantly intense reflections	0.2962
Weighted residual factors for all reflections included in the refinement	0.3186
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4505582.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505582.cif
51815	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505582 via cif-deposit CGI script.	4505582.cif