Crystallography Open Database

Information card for entry 1508201

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Coordinates	1508201.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CB-SO3
Chemical name	CB-SO3
Formula	C68 H92.24 F21 N16 O46.62 S4
Calculated formula	C15.9995 H19.0209 F4.94047 N3.76471 O10.9699 S0.941176
Title of publication	Acyclic cucurbit[n]uril molecular containers enhance the solubility and bioactivity of poorly soluble pharmaceuticals.
Authors of publication	Ma, Da; Hettiarachchi, Gaya; Nguyen, Duc; Zhang, Ben; Wittenberg, James B.; Zavalij, Peter Y.; Briken, Volker; Isaacs, Lyle
Journal of publication	Nature chemistry
Year of publication	2012
Journal volume	4
Journal issue	6
Pages of publication	503 - 510
a	18.9372 ± 0.0019 Å
b	27.548 ± 0.003 Å
c	18.7708 ± 0.0018 Å
α	90°
β	100.644 ± 0.001°
γ	90°
Cell volume	9623.9 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.081
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.1503
Weighted residual factors for all reflections included in the refinement	0.1537
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508201.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508201.cif
62747	2012-07-09	cif/ Adding structures of 1508201 via cif-deposit CGI script.	1508201.cif