Crystallography Open Database

Information card for entry 4023635

Preview

Coordinates	4023635.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cavitand
Formula	C117.75 H118.3 N10 O16
Calculated formula	C117.75 H118.298 N10 O16
Title of publication	Interaction Energies and Dynamics of Acid-Base Pairs Isolated in Cavitands
Authors of publication	Byron W. Purse; Sara M. Butterfield; Pablo Ballester; Alexander Shivanyuk; Julius Rebek, Jr.
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	6480 - 6488
a	15.4134 ± 0.0011 Å
b	18.2684 ± 0.0013 Å
c	22.2011 ± 0.0016 Å
α	91.567 ± 0.001°
β	107.567 ± 0.001°
γ	114.495 ± 0.001°
Cell volume	5339 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1468
Residual factor for significantly intense reflections	0.1123
Weighted residual factors for significantly intense reflections	0.2793
Weighted residual factors for all reflections included in the refinement	0.304
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4023635.html