Crystallography Open Database

Information card for entry 1502549

Preview

Coordinates	1502549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112 H142 F24 N6 O24 P4
Calculated formula	C112 H142 F24 N6 O24 P4
Title of publication	Formation of 1:2 host-guest complexes based on triptycene-derived macrotricycle and paraquat derivatives: anion-π interactions between PF6(-) and bipyridinium rings in the solid state.
Authors of publication	Guo, Jia-Bin; Han, Ying; Cao, Jing; Chen, Chuan-Feng
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	20
Pages of publication	5688 - 5691
a	13.254 ± 0.003 Å
b	14.157 ± 0.003 Å
c	17.402 ± 0.004 Å
α	75.74 ± 0.03°
β	89.09 ± 0.03°
γ	68.84 ± 0.03°
Cell volume	2941.6 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0946
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.1974
Weighted residual factors for all reflections included in the refinement	0.2112
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1502549.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502549.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502549.cif
35838	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502549 via cif-deposit CGI script.	1502549.cif