Crystallography Open Database

Information card for entry 1564492

Preview

Coordinates	1564492.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	H?MAC?NO3
Formula	C375 H379.9 B3 Co8 F12 N86.1 O69.2
Calculated formula	C349.7 H276 B2.3 Co8 F9.2 N82.8 O34
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	32.7342 ± 0.0004 Å
b	29.9459 ± 0.0004 Å
c	40.259 ± 0.0007 Å
α	90°
β	95.7 ± 0.001°
γ	90°
Cell volume	39269 ± 1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.1267
Residual factor for significantly intense reflections	0.0943
Weighted residual factors for significantly intense reflections	0.3056
Weighted residual factors for all reflections included in the refinement	0.3364
Goodness-of-fit parameter for all reflections included in the refinement	1.166
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.	1564492.cif