Crystallography Open Database

Information card for entry 1505863

Preview

Coordinates	1505863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H84 F12 N2 O16 P2
Calculated formula	C70 H84 F12 N2 O16 P2
Title of publication	A triptycene-based bis(crown ether) host: complexation with both paraquat derivatives and dibenzylammonium salts.
Authors of publication	Han, Tao; Chen, Chuan-Feng
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	6
Pages of publication	1069 - 1072
a	15.069 ± 0.003 Å
b	24.79 ± 0.006 Å
c	25.46 ± 0.006 Å
α	114.553 ± 0.004°
β	91.187 ± 0.004°
γ	102.178 ± 0.005°
Cell volume	8393 ± 3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2435
Residual factor for significantly intense reflections	0.1056
Weighted residual factors for significantly intense reflections	0.2819
Weighted residual factors for all reflections included in the refinement	0.321
Goodness-of-fit parameter for all reflections included in the refinement	0.93
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
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.	1505863.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505863.cif
47802	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505863 via cif-deposit CGI script.	1505863.cif