Crystallography Open Database

Information card for entry 1504719

Preview

Coordinates	1504719.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[K(H2O)2(CB6')22TFAH](TFA)~4TFAH*~13H2O
Chemical name	[K(H2O)2(CB6')22TFAH](TFA)~4TFAH*~13H2O
Formula	C100 H116 F21 K N48 O55
Calculated formula	C90 H84 F6 K N48 O32
Title of publication	Folding of long-chain alkanediammonium ions promoted by a cucurbituril derivative.
Authors of publication	Huang, Wei-Hao; Zavalij, Peter Y.; Isaacs, Lyle
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	12
Pages of publication	2577 - 2580
a	31.0746 ± 0.0011 Å
b	16.9744 ± 0.0006 Å
c	28.0904 ± 0.001 Å
α	90°
β	97.968 ± 0.001°
γ	90°
Cell volume	14673.9 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1048
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.	1504719.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504719.cif
42313	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504719 via cif-deposit CGI script.	1504719.cif