Crystallography Open Database

Information card for entry 1515514

Preview

Coordinates	1515514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H50 Au Cl4 F6 N10 O2 P
Calculated formula	C46 H50 Au Cl4 F6 N10 O2 P
SMILES	[Au](Cl)[Cl-].[Cl-].[Cl-].[P](F)(F)(F)(F)(F)[F-].O=CN(C)C.O=CN(C)C.n12c[n+](cc1)Cc1ccc(Cn3c[n+](cc3)c3ccc(n4cc[n+](c4)Cc4ccc(Cn5c[n+](cc5)c5ccc2cc5)cc4)cc3)cc1
Title of publication	A dual-functional tetrakis-imidazolium macrocycle for supramolecular assembly
Authors of publication	Serpell, Christopher J.; Cookson, James; Thompson, Amber L.; Beer, Paul D.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	3
Pages of publication	494
a	34.1635 ± 0.0006 Å
b	12.097 ± 0.0002 Å
c	12.7837 ± 0.0002 Å
α	90°
β	106.831 ± 0.0008°
γ	90°
Cell volume	5056.87 ± 0.15 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for all reflections	0.0914
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	0.9639
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515514.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 {}'	1515514.cif
111843	2014-04-28	cif/ Adding structures of 1515503, 1515504, 1515505, 1515506, 1515507, 1515508, 1515509, 1515510, 1515511, 1515512, 1515513, 1515514, 1515515, 1515516 via cif-deposit CGI script.	1515514.cif