Crystallography Open Database

Information card for entry 1504602

Preview

Coordinates	1504602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H90 N2 O39
Calculated formula	C68 H90 N2 O39
SMILES	[C@@H]12[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O2)O)O)O)O)O)O)O)O)O)O)O)O.O=C(Nc1c(cccc1C)C)c1ccc(/C=C/c2ccc(cc2)C(=O)Nc2c(cccc2C)C)cc1.O.O.O.O.O.O.O
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	13.832 ± 0.0003 Å
b	22.7978 ± 0.0005 Å
c	24.1251 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	7607.6 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1597
Weighted residual factors for all reflections included in the refinement	0.1662
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1504602.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504602.cif
42214	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504602 via cif-deposit CGI script.	1504602.cif