Crystallography Open Database

Information card for entry 1558496

Preview

Coordinates	1558496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C380.04 H422.24 B16 Co8 F64 N73.12 O38.44 S1.12
Calculated formula	C343.984 H278.215 B16 Co8 F61 N73.1076 O2.4462 S1.1076
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	32.81236 ± 0.00007 Å
b	30.21497 ± 0.00006 Å
c	40.09564 ± 0.00008 Å
α	90°
β	96.3312 ± 0.00019°
γ	90°
Cell volume	39509.4 ± 0.14 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0926
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.2167
Weighted residual factors for all reflections included in the refinement	0.2358
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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.	1558496.cif
254010	2020-07-06	cif/ Adding structures of 1558496 via cif-deposit CGI script.	1558496.cif