Crystallography Open Database

Information card for entry 1558494

Preview

Coordinates	1558494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C376 H392 B16 Co8 F64 N72 O33
Calculated formula	C351 H287 B14.5 Co8 F58 N72 O8
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	33.04569 ± 0.00013 Å
b	30.13654 ± 0.00016 Å
c	39.97965 ± 0.00019 Å
α	90°
β	96.4337 ± 0.0004°
γ	90°
Cell volume	39564.3 ± 0.3 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	0.0971
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.2392
Weighted residual factors for all reflections included in the refinement	0.2596
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
258182 (current)	2020-10-07	cif/ Updating files of 1558494, 1558495, 1558496, 1558497, 1558498 Original log message: Adding full bibliography for 1558494--1558498.cif.	1558494.cif
254008	2020-07-06	cif/ Adding structures of 1558494 via cif-deposit CGI script.	1558494.cif