Crystallography Open Database

Information card for entry 1506063

Preview

Coordinates	1506063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H40 F12 N6 O12 S4
Calculated formula	C36 H40 F12 N6 O12 S4
Title of publication	Push-pull [2]pseudorotaxanes. Electronic control of threading by switching ON/OFF an intramolecular charge transfer.
Authors of publication	Vella, Sarah J.; Tiburcio, Jorge; Gauld, James W.; Loeb, Stephen J.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	16
Pages of publication	3421 - 3424
a	16.398 ± 0.004 Å
b	19.247 ± 0.005 Å
c	7.534 ± 0.002 Å
α	90°
β	103.169 ± 0.004°
γ	90°
Cell volume	2315.3 ± 1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0922
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1824
Weighted residual factors for all reflections included in the refinement	0.1943
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	1506063.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506063.cif
47966	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506063 via cif-deposit CGI script.	1506063.cif