Crystallography Open Database

Information card for entry 1554860

Preview

Coordinates	1554860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H78 Cl6 N10 O10
Calculated formula	C60 H78 Cl6 N10 O10
SMILES	O=n1cc(cc(c1)C(=O)NCCC)C(=O)NCCC.c12ccc(cc2)CNCCN2CCNCc3ccc(OCC(NCc4c(C)c(CNC(=O)COc5ccc(cc5)CNCC2)c(C)c(CNC(=O)CO1)c4C)=O)cc3.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O
Title of publication	[2]Pseudorotaxane composed of heteroditopic macrobicycle and pyridine N-oxide based axle: recognition site dependent axle orientation.
Authors of publication	Saha, Subrata; Santra, Saikat; Ghosh, Pradyut
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	8
Pages of publication	1854 - 1857
a	22.9779 ± 0.0017 Å
b	30.564 ± 0.002 Å
c	22.926 ± 0.002 Å
α	90°
β	114.207 ± 0.0019°
γ	90°
Cell volume	14685.1 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.189
Residual factor for significantly intense reflections	0.1709
Weighted residual factors for significantly intense reflections	0.4969
Weighted residual factors for all reflections included in the refinement	0.5109
Goodness-of-fit parameter for all reflections included in the refinement	2.263
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
238157 (current)	2019-11-24	cif/ Adding structures of 1554860 via cif-deposit CGI script.	1554860.cif