Crystallography Open Database

Information card for entry 7052135

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Coordinates	7052135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H56 N4 O2 S4
Calculated formula	C42 H56 N4 O2 S4
Title of publication	Sulfoniumcalixpyrrole: the decoration of a calix[4]pyrrole host with positive charges boosts affinity and selectivity of anion binding in DMSO solvent
Authors of publication	Martin Valik; Vladimir Král; Eberhardt Herdtweck; Franz P. Schmidtchen
Journal of publication	New Journal of Chemistry
Year of publication	2007
Journal volume	31
Journal issue	5
Pages of publication	703
a	16.0948 ± 0.0001 Å
b	26.2675 ± 0.0001 Å
c	19.298 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	8158.62 ± 0.07 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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