Crystallography Open Database

Information card for entry 7716827

Preview

Coordinates	7716827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C117 H136 Br0 Cl I Li0 N6 O8
Calculated formula	C117 H136 Cl I N6 O8
Title of publication	Lithium chloride selective ion-pair recognition by heteroditopic [2]rotaxanes.
Authors of publication	Munasinghe, Vihanga K.; Tay, Hui Min; Manawadu, Dilhan; Pancholi, Jessica; Zhang, Zongyao; Beer, Paul D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	34
Pages of publication	14219 - 14225
a	15.1239 ± 0.0002 Å
b	15.255 ± 0.0003 Å
c	29.044 ± 0.0004 Å
α	80.72 ± 0.001°
β	79.354 ± 0.001°
γ	72.244 ± 0.001°
Cell volume	6232.31 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294590 (current)	2024-09-06	cif/ Updating files of 7716827 Original log message: Adding full bibliography for 7716827.cif.	7716827.cif
294060	2024-08-09	cif/ Adding structures of 7716827 via cif-deposit CGI script.	7716827.cif