Crystallography Open Database

Information card for entry 1558495

Preview

Coordinates	1558495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C395.5 H411 B16 Co8 F64 N72 O35
Calculated formula	C367.428 H298.92 B14.338 Co8 F54.352 N72 O6.984
Title of publication	Interactions of Small-Molecule Guests with Interior and Exterior Surfaces of a Coordination Cage Host
Authors of publication	Taylor, Christopher G. P.; Train, Jennifer S.; Ward, Michael D.
Journal of publication	Chemistry
Year of publication	2020
Journal volume	2
Journal issue	2
Pages of publication	510 - 524
a	32.8649 ± 0.0002 Å
b	29.89225 ± 0.00018 Å
c	40.5389 ± 0.0004 Å
α	90°
β	95.9164 ± 0.0007°
γ	90°
Cell volume	39613.5 ± 0.5 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.1351
Residual factor for significantly intense reflections	0.0853
Weighted residual factors for significantly intense reflections	0.2817
Weighted residual factors for all reflections included in the refinement	0.3169
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258182 (current)	2020-10-07	cif/ Updating files of 1558494, 1558495, 1558496, 1558497, 1558498 Original log message: Adding full bibliography for 1558494--1558498.cif.	1558495.cif
254009	2020-07-06	cif/ Adding structures of 1558495 via cif-deposit CGI script.	1558495.cif