Crystallography Open Database

Information card for entry 7027724

Preview

Coordinates	7027724.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H67 N O11 U
Calculated formula	C42 H60 N O11 U
SMILES	[U]12(Oc3c4cc(cc3COCc3c(O2)c(COCc2c(O1)c(COC4)cc(c2)C(C)(C)C)cc(c3)C(C)(C)C)C(C)(C)C)(=O)=O.[NH+](CC)(CC)CC.O.O.O
Title of publication	An unprecedented trigonal coordination geometry for the uranyl ion in its complex with p-tert-butylhexahomotrioxacalix[3]arene
Authors of publication	Thuéry, Pierre; Nierlich, Martine; Masci, Bernardo; Asfari, Zouhair; Vicens, Jacques
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	18
Pages of publication	3151
a	16.464 ± 0.003 Å
b	14.203 ± 0.002 Å
c	19.59 ± 0.002 Å
α	90°
β	91.844 ± 0.009°
γ	90°
Cell volume	4578.5 ± 1.2 Å³
Cell temperature	270 ± 2 K
Ambient diffraction temperature	270 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1384
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.172
Weighted residual factors for all reflections included in the refinement	0.2008
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179983 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/77.	7027724.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7027724.cif
95679	2014-01-28	cif/ Adding structures of 7027724, 7027725 via cif-deposit CGI script.	7027724.cif