Crystallography Open Database

Information card for entry 7150680

Preview

Coordinates	7150680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61.33 H80.68 N12.66 O13.34
Calculated formula	C61.328 H77.992 N12.664 O13.336
Title of publication	Allosteric effects in a tetrapodal imidazolium-derived calix[4]arene anion receptor
Authors of publication	Willans, Charlotte E.; Anderson, Kirsty M.; Potts, Lydia C.; Steed, Jonathan W.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2009
Journal volume	7
Journal issue	13
Pages of publication	2756 - 2760
a	11.2373 ± 0.0003 Å
b	16.0639 ± 0.0005 Å
c	19.0982 ± 0.0006 Å
α	114.249 ± 0.001°
β	97.909 ± 0.001°
γ	99.557 ± 0.001°
Cell volume	3017.42 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.166
Residual factor for significantly intense reflections	0.0784
Weighted residual factors for significantly intense reflections	0.2197
Weighted residual factors for all reflections included in the refinement	0.2765
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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