Crystallography Open Database

Information card for entry 4348835

Preview

Coordinates	4348835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H42 N4 O9 S Zn2
Calculated formula	C40 H42 N4 O9 S Zn2
Title of publication	Porous Polyrotaxane Coordination Networks Containing Two Distinct Conformers of a Discontinuously Flexible Ligand.
Authors of publication	Hawes, Chris S.; Knowles, Gregory P.; Chaffee, Alan L.; White, Keith F.; Abrahams, Brendan F.; Batten, Stuart R.; Turner, David R.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	20
Pages of publication	10467 - 10474
a	10.766 ± 0.002 Å
b	12.993 ± 0.003 Å
c	20.035 ± 0.004 Å
α	76.46 ± 0.03°
β	85.52 ± 0.03°
γ	69.16 ± 0.03°
Cell volume	2546.4 ± 1.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0867
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.2102
Weighted residual factors for all reflections included in the refinement	0.2196
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.7109 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
233420 (current)	2019-11-23	cif/ Adding structures of 4348835, 4348836 via cif-deposit CGI script.	4348835.cif