Crystallography Open Database

Information card for entry 4023636

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Coordinates	4023636.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cavitand
Formula	C94.5 H68 Cl13.5 N8 O17
Calculated formula	C94.5 H68 Cl13.5 N8 O17
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	12.507 ± 0.003 Å
b	31.341 ± 0.008 Å
c	26.083 ± 0.006 Å
α	90°
β	94.522 ± 0.005°
γ	90°
Cell volume	10192 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.4608
Residual factor for significantly intense reflections	0.3179
Weighted residual factors for significantly intense reflections	0.6075
Weighted residual factors for all reflections included in the refinement	0.6557
Goodness-of-fit parameter for all reflections included in the refinement	1.619
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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