Crystallography Open Database

Information card for entry 7126347

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Coordinates	7126347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H94 B6 F6 O12
Calculated formula	C89 H54 B6 F6 O12
Title of publication	Controlled release of the guest molecule via borate formation of a fluorinated boronic ester cage.
Authors of publication	Takata, Hisatsugu; Ono, Kosuke; Iwasawa, Nobuharu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	42
Pages of publication	5613 - 5616
a	18.066 ± 0.0007 Å
b	19.955 ± 0.0007 Å
c	24.133 ± 0.0008 Å
α	90°
β	108.477 ± 0.001°
γ	90°
Cell volume	8251.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1456
Residual factor for significantly intense reflections	0.1295
Weighted residual factors for significantly intense reflections	0.4076
Weighted residual factors for all reflections included in the refinement	0.4332
Goodness-of-fit parameter for all reflections included in the refinement	1.931
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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