Crystallography Open Database

Information card for entry 7155301

Preview

Coordinates	7155301.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H82 Cl4 O14
Calculated formula	C56 H82 Cl4 O14
SMILES	C(c1c(cc(c(c1)Cl)O)O)(c1cc(Cl)c(cc1O)O)c1ccc(C(c2c(cc(c(c2)Cl)O)O)c2c(cc(c(c2)Cl)O)O)cc1.O(CC)CC.O(CC)CC.O(CC)CC.O(CC)CC.O(CC)CC.O(CC)CC
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	19.5798 ± 0.0005 Å
b	10.5855 ± 0.0002 Å
c	30.2255 ± 0.0008 Å
α	90°
β	100.449 ± 0.002°
γ	90°
Cell volume	6160.7 ± 0.3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	7155301.cif
187014	2016-10-07	cif/ Adding structures of 7155301, 7155302, 7155303, 7155304 via cif-deposit CGI script.	7155301.cif