Crystallography Open Database

Information card for entry 7044344

Preview

Coordinates	7044344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H99 Cl4 Cu2 N17 O24
Calculated formula	C86 H99 Cl4 Cu2 N17 O24
Title of publication	Copper(ii)-directed synthesis of neutral heteroditopic [2]rotaxane ion-pair host systems incorporating hydrogen and halogen bonding anion binding cavities
Authors of publication	Brown, Asha; Mennie, Katrina M.; Mason, Owen; White, Nicholas G.; Beer, Paul D.
Journal of publication	Dalton Trans.
Year of publication	2017
a	14.4868 ± 0.0001 Å
b	16.0097 ± 0.0002 Å
c	21.0577 ± 0.0002 Å
α	89.3012 ± 0.0005°
β	89.6569 ± 0.0005°
γ	83.8028 ± 0.0005°
Cell volume	4854.94 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0908
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for all reflections	0.1901
Weighted residual factors for significantly intense reflections	0.1722
Weighted residual factors for all reflections included in the refinement	0.1901
Goodness-of-fit parameter for all reflections included in the refinement	0.9502
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
201394 (current)	2017-09-28	cif/ Adding structures of 7044342, 7044343, 7044344, 7044345 via cif-deposit CGI script.	7044344.cif