Crystallography Open Database

Information card for entry 7116682

Preview

Coordinates	7116682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H108 Cl N O19 P4
Calculated formula	C84 H102 Cl N O19 P4
Title of publication	Chemoselective recognition with phosphonate cavitands: the ephedrine over pseudoephedrine case
Authors of publication	Biavardi, Elisa; Ugozzoli, Franco; Massera, Chiara
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2015
Journal volume	51
Journal issue	16
Pages of publication	3426 - 3429
a	14.352 ± 0.001 Å
b	15.283 ± 0.001 Å
c	19.944 ± 0.001 Å
α	104.22 ± 0.001°
β	95.842 ± 0.001°
γ	90.923 ± 0.001°
Cell volume	4214.7 ± 0.5 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1033
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.2102
Weighted residual factors for all reflections included in the refinement	0.2237
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Duplicate of	7116518
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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