Crystallography Open Database

Information card for entry 7118763

Preview

Coordinates	7118763.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H81 Cl9 N6 O8 S2
Calculated formula	C75 H81 Cl9 N6 O8 S2
Title of publication	endo-Functionalized molecular tubes: selective encapsulation of neutral molecules in non-polar media.
Authors of publication	Huang, Guobao; Valkonen, Arto; Rissanen, Kari; Jiang, Wei
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	58
Pages of publication	9078 - 9081
a	12.1788 ± 0.0004 Å
b	13.6793 ± 0.0005 Å
c	24.891 ± 0.0006 Å
α	89.173 ± 0.002°
β	85.674 ± 0.002°
γ	65.484 ± 0.003°
Cell volume	3761.5 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0502
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
185101 (current)	2016-08-07	cif/ Updating files of 7118763 Original log message: Adding full bibliography for 7118763.cif.	7118763.cif
176488	2016-02-17	cif/ Adding structures of 7118763 via cif-deposit CGI script.	7118763.cif