Crystallography Open Database

Information card for entry 1564493

Preview

Coordinates	1564493.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	H?MAC?SO4
Formula	C379 H405 B Co8 F4 N73 O65 S7.5
Calculated formula	C347 H277 B Co8 F4 N73 O17 S3.5
Title of publication	Orthogonal binding and displacement of different guest types using a coordination cage host with cavity-based and surface-based binding sites
Authors of publication	Ludden, Michael D.; Taylor, Christopher G. P.; Ward, Michael D.
Journal of publication	Chemical Science
Year of publication	2021
a	33.143 ± 0.0005 Å
b	29.6976 ± 0.0005 Å
c	39.3556 ± 0.0008 Å
α	90°
β	96.4465 ± 0.0017°
γ	90°
Cell volume	38491.5 ± 1.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1462
Residual factor for significantly intense reflections	0.1076
Weighted residual factors for significantly intense reflections	0.3437
Weighted residual factors for all reflections included in the refinement	0.3732
Goodness-of-fit parameter for all reflections included in the refinement	1.233
Diffraction radiation probe	x-ray
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
268332 (current)	2021-09-01	cif/ Adding structures of 1564489, 1564490, 1564491, 1564492, 1564493 via cif-deposit CGI script.	1564493.cif