Crystallography Open Database

Information card for entry 1552983

Preview

Coordinates	1552983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H48 F6 N O10 P
Calculated formula	C36 H48 F6 N O10 P
SMILES	c12ccccc1OCCOCCOCCOc1cc(C(=O)Oc3ccc(C[NH2+]CCCC)cc3)ccc1OCCOCCOCCO2.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Self-sorting of crown ether/secondary ammonium ion hetero-[c2]daisy chain pseudorotaxanes
Authors of publication	Zheng, Bo; Klautzsch, Fabian; Xue, Min; Huang, Feihe; Schalley, Christoph A.
Journal of publication	Org. Chem. Front.
Year of publication	2014
Journal volume	1
Journal issue	5
Pages of publication	532
a	11.986 ± 0.0005 Å
b	12.2786 ± 0.0007 Å
c	16.2211 ± 0.0009 Å
α	103.393 ± 0.005°
β	110.555 ± 0.005°
γ	92.801 ± 0.004°
Cell volume	2152.2 ± 0.2 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.1665
Residual factor for significantly intense reflections	0.097
Weighted residual factors for significantly intense reflections	0.2891
Weighted residual factors for all reflections included in the refinement	0.3278
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
232930 (current)	2019-11-23	cif/ Adding structures of 1552983, 1552984 via cif-deposit CGI script.	1552983.cif