Crystallography Open Database

Information card for entry 1552984

Preview

Coordinates	1552984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H46 F6 N O10 P
Calculated formula	C39 H45 F6 N O10 P
SMILES	c12OCCOCCOCCOc3ccc(cc3OCCOCCOCCOc1cccc2)C(=O)Oc1ccc(C[NH2+]Cc2ccccc2)cc1.[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	10.4663 ± 0.0003 Å
b	42.4866 ± 0.0016 Å
c	25.4339 ± 0.0009 Å
α	90°
β	113.902 ± 0.003°
γ	90°
Cell volume	10339.9 ± 0.7 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 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	0.1859
Residual factor for significantly intense reflections	0.1501
Weighted residual factors for significantly intense reflections	0.3841
Weighted residual factors for all reflections included in the refinement	0.4125
Goodness-of-fit parameter for all reflections included in the refinement	1.348
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
279649 (current)	2022-11-30	cif/1 Fixing Z values and formulae	1552984.cif
232930	2019-11-23	cif/ Adding structures of 1552983, 1552984 via cif-deposit CGI script.	1552984.cif