Crystallography Open Database

Information card for entry 1504603

Preview

Coordinates	1504603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 N4 O2
Calculated formula	C30 H28 N4 O2
Title of publication	Molecular fibers and wires in solid-state and solution self-assemblies of cyclodextrin [2]rotaxanes.
Authors of publication	Maniam, Subashani; Cieslinski, Marta M.; Lincoln, Stephen F.; Onagi, Hideki; Steel, Peter J.; Willis, Anthony C.; Easton, Christopher J.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	10
Pages of publication	1885 - 1888
a	5.0641 ± 0.0001 Å
b	10.991 ± 0.0003 Å
c	22.277 ± 0.0005 Å
α	90°
β	90.902 ± 0.0014°
γ	90°
Cell volume	1239.77 ± 0.05 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
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	0.0779
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for all reflections	0.0496
Weighted residual factors for significantly intense reflections	0.0435
Weighted residual factors for all reflections included in the refinement	0.0435
Goodness-of-fit parameter for all reflections included in the refinement	1.0932
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.	1504603.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504603.cif
42215	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504603 via cif-deposit CGI script.	1504603.cif