Crystallography Open Database

Information card for entry 7113843

Preview

Coordinates	7113843.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H71 Cl6 F12 N2 O13 P2
Calculated formula	C52 H68 F12 N2 O13 P2
SMILES	OCc1cc2OCCOCCOCCOCCOc3cc(OCCOCCOCCOCCOc(c2)c1)cc(c3)CO.[NH2+](Cc1ccccc1)Cc1cccc(c1)C[NH2+]Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O
Title of publication	Water assisted formation of a pseudorotaxane and its dimer based on a supramolecular cryptand
Authors of publication	Huang, Feihe; Zakharov, Lev N.; Rheingold, Arnold L.; Jones, Jason W.; Gibson, Harry W.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	17
Pages of publication	2122 - 2123
a	10.2441 ± 0.0007 Å
b	17.1962 ± 0.0011 Å
c	36.879 ± 0.003 Å
α	90°
β	95.119 ± 0.001°
γ	90°
Cell volume	6470.7 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.1839
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.1675
Weighted residual factors for all reflections included in the refinement	0.2003
Goodness-of-fit parameter for all reflections included in the refinement	0.849
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7103859
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210603 (current)	2018-09-09	cif/7/ Updating bibliography in entries 7103859, 7113843. Marking entry 7113843 as a duplicate of entry 7103859.	7113843.cif
180252	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/38.	7113843.cif
115306	2014-06-02	cif/ Adding structures of 7113843 via cif-deposit CGI script.	7113843.cif