Crystallography Open Database

Information card for entry 7101384

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Coordinates	7101384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H64 Cl4 O15
Calculated formula	C47 H55.5 Cl4 O15
Title of publication	Synthesis and structural characterisation of lower rim halogenated pyrogallol[4]arenes: bi-layers and hexameric nano-capsules
Authors of publication	Scott J. Dalgarno; Nicholas P. Power; Jcohen Antesberger; Robert M. McKinlay; Jerry L. Atwood
Journal of publication	Chemical Communications
Year of publication	2006
Journal issue	36
a	20.607 ± 0.011 Å
b	12.792 ± 0.007 Å
c	19.014 ± 0.009 Å
α	90°
β	97.721 ± 0.009°
γ	90°
Cell volume	4967 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.2562
Residual factor for significantly intense reflections	0.1352
Weighted residual factors for significantly intense reflections	0.2988
Weighted residual factors for all reflections included in the refinement	0.3464
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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