Crystallography Open Database

Information card for entry 7044345

Preview

Coordinates	7044345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H59 Cl2 Cu I N8 O18
Calculated formula	C45 H59 Cl2 Cu I N8 O18
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	11.8265 ± 0.0003 Å
b	12.4818 ± 0.0003 Å
c	19.5954 ± 0.0005 Å
α	72.764 ± 0.002°
β	89.197 ± 0.002°
γ	68.746 ± 0.002°
Cell volume	2560.57 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for all reflections	0.108
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	0.9513
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
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.	7044345.cif