Crystallography Open Database

Information card for entry 1554523

Preview

Coordinates	1554523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 N6 O12
Calculated formula	C30 H36 N6 O12.004
Title of publication	Supramolecular forces and their interplay in stabilizing complexes of organic anions: tuning binding selectivity in water
Authors of publication	Savastano, Matteo; Bazzicalupi, Carla; García-Gallarín, Celeste; López de la Torre, Maria Dolores; Bianchi, Antonio; Melguizo, Manuel
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	1
Pages of publication	75
a	27.337 ± 0.003 Å
b	6.1593 ± 0.0004 Å
c	20.343 ± 0.002 Å
α	90°
β	106.22 ± 0.01°
γ	90°
Cell volume	3288.9 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1386
Weighted residual factors for all reflections included in the refinement	0.1599
Goodness-of-fit parameter for all reflections included in the refinement	0.807
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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/1554523.html