Crystallography Open Database

Information card for entry 7106229

Preview

Coordinates	7106229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H72 Cl12 N6 O6
Calculated formula	C66 H72 Cl12 N6 O6
Title of publication	Templated dynamic cryptophane formation in water
Authors of publication	Cecile Givelet; Junling Sun; Di Xu; Thomas J. Emge; Ashwini Dhokte; Ralf Warmuth
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	4511
a	16.2073 ± 0.0007 Å
b	16.2073 ± 0.0007 Å
c	23.4757 ± 0.0018 Å
α	90°
β	90°
γ	120°
Cell volume	5340.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	155
Hermann-Mauguin space group symbol	R 3 2 :H
Hall space group symbol	R 3 2"
Residual factor for all reflections	0.0772
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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