Crystallography Open Database

Information card for entry 7044342

Preview

Coordinates	7044342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H45.9 Cl2 Cu I N6 O16.45
Calculated formula	C39 H45.9 Cl2 Cu I N6 O16.454
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	11.1228 ± 0.0002 Å
b	13.2793 ± 0.0002 Å
c	33.7959 ± 0.0006 Å
α	90°
β	98.2505 ± 0.0015°
γ	90°
Cell volume	4940.09 ± 0.15 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0681
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for all reflections	0.1288
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	0.9746
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.	7044342.cif