Crystallography Open Database

Information card for entry 7155304

Preview

Coordinates	7155304.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 Cl2 O5
Calculated formula	C24 H22 Cl2 O5
SMILES	c12c(cccc1)C1Oc3c(C2c2c(O1)cc(O)c(Cl)c2)cc(c(c3)O)Cl.CCOCC
Title of publication	Open-resorcinarenes, a new family of multivalent scaffolds.
Authors of publication	Cominetti, Marco M. D.; Hughes, David L.; Matthews, Susan E.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	43
Pages of publication	10161 - 10164
a	12.3214 ± 0.0006 Å
b	11.6802 ± 0.0005 Å
c	15.2837 ± 0.0006 Å
α	90°
β	107.433 ± 0.004°
γ	90°
Cell volume	2098.54 ± 0.17 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
188291 (current)	2016-11-08	cif/ Updating files of 7155301, 7155302, 7155303, 7155304 Original log message: Adding full bibliography for 7155301--7155304.cif.	7155304.cif
187014	2016-10-07	cif/ Adding structures of 7155301, 7155302, 7155303, 7155304 via cif-deposit CGI script.	7155304.cif