Crystallography Open Database

Information card for entry 1518870

Preview

Coordinates	1518870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H57.75 N7 O7
Calculated formula	C67 H57.749 N7 O7
SMILES	O=C1NCc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(CNC(=O)c5cc1ccc5)cc4)ccc3)cc2.O=n1c(NC(=O)CC(c2ccccc2)c2ccccc2)cccc1NC(=O)CC(c1ccccc1)c1ccccc1
Title of publication	Versatile control of the submolecular motion of di(acylamino)pyridine-based [2]rotaxanes
Authors of publication	Martinez-Cuezva, Alberto; Pastor, Aurelia; Cioncoloni, Giacomo; Orenes, Raul-Angel; Alajarin, Mateo; Symes, Mark D.; Berna, Jose
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	5
Pages of publication	3087
a	10.4583 ± 0.0009 Å
b	13.5669 ± 0.0012 Å
c	19.947 ± 0.0017 Å
α	76.564 ± 0.004°
β	75.557 ± 0.004°
γ	80.757 ± 0.004°
Cell volume	2649.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1518870.cif
138486	2015-06-07	cif/ Updating files of 1518869, 1518870 Original log message: Adding full bibliography for 1518869--1518870.cif.	1518870.cif
134099	2015-03-19	cif/ Adding structures of 1518869, 1518870 via cif-deposit CGI script.	1518870.cif