Crystallography Open Database

Information card for entry 1564618

Preview

Coordinates	1564618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C116 H101.5 B2 Cl3 F8 N12.5 O6.5 Pd
Calculated formula	C116 H101.5 B2 Cl3 F8 N12.5 O6.5 Pd
Title of publication	Self-Assembly of a Water-Soluble Endohedrally Functionalized Coordination Cage Including Polar Guests
Authors of publication	Sun, Qingqing; Escobar, Luis; de Jong, Jorn; Ballester, Pablo
Journal of publication	Chemical Science
Year of publication	2021
a	17.7205 ± 0.0009 Å
b	25.5265 ± 0.0011 Å
c	26.0308 ± 0.0014 Å
α	90°
β	106.153 ± 0.006°
γ	90°
Cell volume	11310 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1679
Residual factor for significantly intense reflections	0.0999
Weighted residual factors for significantly intense reflections	0.2861
Weighted residual factors for all reflections included in the refinement	0.3287
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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