Crystallography Open Database

Information card for entry 4133962

Preview

Coordinates	4133962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66.9 H63.8 Cl3.8 O10
Calculated formula	C66.9 H63.8 Cl3.8 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	10.323 ± 0.0015 Å
b	13.772 ± 0.0008 Å
c	21.117 ± 0.0006 Å
α	107.381 ± 0.003°
β	86.9 ± 0.01°
γ	99.769 ± 0.01°
Cell volume	2823.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0492
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	4133962.cif
246882	2020-01-16	cif/ Adding structures of 4133962 via cif-deposit CGI script.	4133962.cif