Crystallography Open Database

Information card for entry 7101385

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Coordinates	7101385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H64 Cl4 O15
Calculated formula	C50 H60 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	12.048 ± 0.004 Å
b	12.069 ± 0.004 Å
c	18.233 ± 0.006 Å
α	95.141 ± 0.005°
β	93.711 ± 0.006°
γ	106.383 ± 0.005°
Cell volume	2522.1 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0826
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1518
Weighted residual factors for all reflections included in the refinement	0.1669
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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