Crystallography Open Database

Information card for entry 7111468

Preview

Coordinates	7111468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H67 F12 N3 O18 P2
Calculated formula	C59 H67 F12 N3 O18 P2
Title of publication	Formation of dimers of inclusion cryptand/paraquat complexes driven by dipole?dipole and face-to-face ?-stacking interactions
Authors of publication	Huang, Feihe; Zhou, Liang; Jones, Jason W.; Gibson, Harry W.; Ashraf-Khorassani, Mehdi
Journal of publication	Chemical Communications
Year of publication	2004
Journal issue	23
Pages of publication	2670 - 2671
a	13.2363 ± 0.0015 Å
b	16.1803 ± 0.0016 Å
c	16.5673 ± 0.0015 Å
α	102.397 ± 0.008°
β	93.336 ± 0.008°
γ	110.76 ± 0.01°
Cell volume	3205.2 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1335
Residual factor for significantly intense reflections	0.0946
Weighted residual factors for all reflections	0.1243
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.0343
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7111468.cif
96523	2014-01-29	cif/ Adding structures of 7111468 via cif-deposit CGI script.	7111468.cif