Crystallography Open Database

Information card for entry 7130836

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Coordinates	7130836.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Boroxine macrocycle
Formula	C54 H75 B3 O9
Calculated formula	C54 H75 B3 O9
Title of publication	Boroxine template for macrocyclization and postfunctionalization
Authors of publication	Ono, Kosuke; Onodera, Satoru; Kawai, Hidetoshi
Journal of publication	Chemical Communications
Year of publication	2022
a	15.6791 ± 0.0003 Å
b	19.9517 ± 0.0004 Å
c	18.0668 ± 0.0003 Å
α	90°
β	110.201 ± 0.008°
γ	90°
Cell volume	5304.1 ± 0.3 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	4
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	0.1492
Residual factor for significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.169
Weighted residual factors for all reflections included in the refinement	0.1976
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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