Crystallography Open Database

Information card for entry 1548274

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Coordinates	1548274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H42 B Cl0.25 F24 Na O9
Calculated formula	C48 H42 B F24 Na O9
Title of publication	Self-assembly of dynamic orthoester cryptates
Authors of publication	Rene-Chris Brachvogel; Frank Hampel; Max von Delius
Journal of publication	Nature Communications
Year of publication	2015
Journal volume	6
Pages of publication	7129
a	18.3769 ± 0.0004 Å
b	16.7983 ± 0.0004 Å
c	18.7409 ± 0.0005 Å
α	90°
β	107.372 ± 0.003°
γ	90°
Cell volume	5521.4 ± 0.2 Å³
Cell temperature	107 ± 4 K
Ambient diffraction temperature	107 ± 4 K
Number of distinct elements	7
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0881
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1748
Weighted residual factors for all reflections included in the refinement	0.1934
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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