Crystallography Open Database

Information card for entry 4133959

Preview

Coordinates	4133959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H60 O10
Calculated formula	C65 H60 O10
Title of publication	Prismarenes: A New Class of Macrocyclic Hosts Obtained by Templation in a Thermodynamically Controlled Synthesis.
Authors of publication	Della Sala, Paolo; Del Regno, Rocco; Talotta, Carmen; Capobianco, Amedeo; Hickey, Neal; Geremia, Silvano; De Rosa, Margherita; Spinella, Aldo; Soriente, Annunziata; Neri, Placido; Gaeta, Carmine
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	4
Pages of publication	1752 - 1756
a	8.593 ± 0.003 Å
b	18.778 ± 0.006 Å
c	19.167 ± 0.005 Å
α	62.663 ± 0.01°
β	84.421 ± 0.011°
γ	85.31 ± 0.03°
Cell volume	2732 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1935
Residual factor for significantly intense reflections	0.1213
Weighted residual factors for significantly intense reflections	0.3163
Weighted residual factors for all reflections included in the refinement	0.3725
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
247528 (current)	2020-02-04	cif/ Updating files of 4133958, 4133959, 4133960, 4133961, 4133962 Original log message: Adding full bibliography for 4133958--4133962.cif.	4133959.cif
246879	2020-01-16	cif/ Adding structures of 4133959 via cif-deposit CGI script.	4133959.cif