Crystallography Open Database

Information card for entry 7228495

Preview

Coordinates	7228495.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cucurbit[6]uril/Gly-Phe exclusion complex
Formula	C47 H50 N26 O30
Calculated formula	C47 H50 N26 O30
SMILES	O=C1N2CN3C(=O)N4C5C3N3CN6C(=O)N7CN8C(=O)N9CN%10C%11N(C(=O)N%12C%11N(C%10=O)CN%10C(=O)N%11CN%13C%14N(C(=O)N(C%14N(CN5C3=O)C%13=O)C4)CN3C(=O)N(C%10C%113)C%12)CN3C(=O)N(CN1C7C26)C8C93.C(=O)(N[C@H](C(=O)[O-])Cc1ccccc1)C[NH3+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Exploring cucurbit[6]uril-peptide interactions in the solid state: crystal structure of cucurbit[6]uril complexes with glycyl-containing dipeptides
Authors of publication	Danylyuk, Oksana
Journal of publication	CrystEngComm
Year of publication	2017
a	12.8276 ± 0.0003 Å
b	15.6361 ± 0.0004 Å
c	16.4483 ± 0.0004 Å
α	90°
β	105.384 ± 0.001°
γ	90°
Cell volume	3180.89 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0936
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.2047
Weighted residual factors for all reflections included in the refinement	0.2127
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
197874 (current)	2017-06-16	cif/ Adding structures of 7228495, 7228496, 7228497, 7228498 via cif-deposit CGI script.	7228495.cif