Crystallography Open Database

Information card for entry 7101387

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Coordinates	7101387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H122 Cl8 N4 O26
Calculated formula	C98 H118 Cl8 N4 O26
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	12.663 ± 0.004 Å
b	19.072 ± 0.007 Å
c	21.232 ± 0.007 Å
α	102.169 ± 0.006°
β	95.612 ± 0.006°
γ	92.779 ± 0.006°
Cell volume	4976 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1118
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.174
Weighted residual factors for all reflections included in the refinement	0.2008
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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