Crystallography Open Database

Information card for entry 1515508

Preview

Coordinates	1515508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H54 F24 N10 O4 P4
Calculated formula	C46 H54 F24 N10 O4 P4
SMILES	c1cc2ccc1C[n+]1ccn(c1)c1ccc(cc1)n1cc[n+](c1)Cc1ccc(C[n+]3cn(c4ccc(n5c[n+](C2)cc5)cc4)cc3)cc1.[F-][P](F)(F)(F)(F)F.[F-][P](F)(F)(F)(F)F.[F-][P](F)(F)(F)(F)F.[F-][P](F)(F)(F)(F)F.O=CN(C)C.O=CN(C)C.O.O
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	16.7324 ± 0.0003 Å
b	20.1029 ± 0.0003 Å
c	17.8841 ± 0.0003 Å
α	90°
β	108.474 ± 0.0007°
γ	90°
Cell volume	5705.66 ± 0.17 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
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	0.1162
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for all reflections	0.2248
Weighted residual factors for significantly intense reflections	0.1933
Weighted residual factors for all reflections included in the refinement	0.2246
Goodness-of-fit parameter for all reflections included in the refinement	0.8573
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515508.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.	1515508.cif