Crystallography Open Database

Information card for entry 1520297

1520296 << 1520297 >> 1520298

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Coordinates	1520297.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Pseudorotaxane of propionic acid
Formula	C52 H60 Br N4 O18 S2
Calculated formula	C52 H60 Br N4 O18 S2
SMILES	[Br-].S(=O)(=O)([O-])c1ccc2OCCOCCOCCOc3c(OCCOCCOCCOc2c1)ccc(S(=O)(=O)[O-])c3.OC(=O)CC[n+]1ccc(c2cc[n+](CC[n+]3ccc(cc3)c3cc[n+](cc3)CCC(=O)O)cc2)cc1
Title of publication	Electrostatic Kinetic Barriers in the Threading/Dethreading Motion of a Rotaxane-like Complex.
Authors of publication	Carrasco-Ruiz, Anayeli; Tiburcio, Jorge
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	8
Pages of publication	1858 - 1861
a	26.6011 ± 0.001 Å
b	19.037 ± 0.0009 Å
c	14.4208 ± 0.0005 Å
α	90°
β	114.731 ± 0.002°
γ	90°
Cell volume	6633 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.1888
Residual factor for significantly intense reflections	0.1353
Weighted residual factors for significantly intense reflections	0.3612
Weighted residual factors for all reflections included in the refinement	0.3904
Goodness-of-fit parameter for all reflections included in the refinement	1.302
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
138023 (current)	2015-06-05	cif/ Adding structures of 1520297 via cif-deposit CGI script.	1520297.cif