Crystallography Open Database

Information card for entry 7116517

Preview

Coordinates	7116517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H102 Cl N O21 P4
Calculated formula	C79 H86 Cl N O21 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	15.2564 ± 0.0006 Å
b	16.7125 ± 0.0007 Å
c	19.1312 ± 0.0007 Å
α	65.429 ± 0.001°
β	88.953 ± 0.001°
γ	74.258 ± 0.001°
Cell volume	4244.9 ± 0.3 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	0.1054
Residual factor for significantly intense reflections	0.0767
Weighted residual factors for significantly intense reflections	0.2327
Weighted residual factors for all reflections included in the refinement	0.2616
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7116517.html