Crystallography Open Database

Information card for entry 7114714

Preview

Coordinates	7114714.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C-isobutylpyrogallol[4]arene . 4(MeOH)
Formula	C48 H72 O16
Calculated formula	C44 H44 O12
SMILES	c12C(c3cc(C(c4cc(C(c5cc(C(c(c(c(O)c1O)O)c2)CC(C)C)c(O)c(O)c5O)CC(C)C)c(O)c(O)c4O)CC(C)C)c(O)c(O)c3O)CC(C)C
Title of publication	Hydrogen-bonded molecular capsules are stable in polar media
Authors of publication	Atwood, Jerry L.; Barbour, Leonard J.; Jerga, Agoston
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	22
Pages of publication	2376
a	34.84 ± 0.02 Å
b	34.84 ± 0.02 Å
c	24.04 ± 0.03 Å
α	90°
β	90°
γ	120°
Cell volume	25271 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.2604
Residual factor for significantly intense reflections	0.1482
Weighted residual factors for significantly intense reflections	0.3622
Weighted residual factors for all reflections included in the refinement	0.4166
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180261 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/47.	7114714.cif
118300	2014-06-29	cif/ Adding structures of 7114714 via cif-deposit CGI script.	7114714.cif