Crystallography Open Database

Information card for entry 4333646

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Coordinates	4333646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C720 H584 B16 Co8 N72
Calculated formula	C624 H504 B12 Co8 N72
Title of publication	Shape-, Size-, and Functional Group-Selective Binding of Small Organic Guests in a Paramagnetic Coordination Cage
Authors of publication	Simon Turega; Martina Whitehead; Benjamin R. Hall; Anthony J. H. M. Meijer; Christopher A. Hunter; Michael D. Ward
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	1122 - 1132
a	31.1071 ± 0.0006 Å
b	31.1071 ± 0.0006 Å
c	54.3615 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	45555.5 ± 1.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1184
Residual factor for significantly intense reflections	0.0948
Weighted residual factors for significantly intense reflections	0.281
Weighted residual factors for all reflections included in the refinement	0.297
Goodness-of-fit parameter for all reflections included in the refinement	1.216
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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