Crystallography Open Database

Information card for entry 7150664

Preview

Coordinates	7150664.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cucurbit[8]uril
Formula	C66 H60.8 N32 O20.4
Calculated formula	C66 H60.8 N32 O20.4
Title of publication	Inclusion complexes of coumarin in cucurbiturils
Authors of publication	Wang, Ruibing; Bardelang, David; Waite, Mélanie; Udachin, Konstantin A.; Leek, Donald M.; Yu, Kui; Ratcliffe, Christopher I.; Ripmeester, John A.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2009
Journal volume	7
Journal issue	11
Pages of publication	2435 - 2439
a	28.3633 ± 0.0009 Å
b	28.3633 ± 0.0009 Å
c	21.8616 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	17587.1 ± 1.5 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.0793
Weighted residual factors for significantly intense reflections	0.2292
Weighted residual factors for all reflections included in the refinement	0.2368
Goodness-of-fit parameter for all reflections included in the refinement	1.507
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7150664.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150664.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150664.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7150664.cif