Crystallography Open Database

Information card for entry 1547337

Preview

Coordinates	1547337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H110 N6 O10
Calculated formula	C94 H110 N6 O10
SMILES	O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cccc3)cccc2.O=CN(C)C.O=CN(C)C.n1c2c(ccc(c2[nH]c1c1ccc2cc(ccc2c1)c1[nH]c2c(c3ccc(C(C)(C)C)cc3)ccc(c2n1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(C(C)(C)C)cc1
Title of publication	Influence of axle length on the rate and mechanism of shuttling in rigid H-shaped [2]rotaxanes
Authors of publication	Gholami, Ghazale; Zhu, Kelong; Baggi, Giorgio; Schott, Eduardo; Zarate, Ximena; Loeb, Stephen J.
Journal of publication	Chem. Sci.
Year of publication	2017
a	14.322 ± 0.0013 Å
b	15.9818 ± 0.0016 Å
c	20.0611 ± 0.0016 Å
α	107.703 ± 0.004°
β	90.106 ± 0.004°
γ	110.238 ± 0.004°
Cell volume	4074.8 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.2 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	0.2001
Residual factor for significantly intense reflections	0.104
Weighted residual factors for significantly intense reflections	0.2151
Weighted residual factors for all reflections included in the refinement	0.2713
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
201287 (current)	2017-09-26	cif/ Adding structures of 1547337, 1547338, 1547339, 1547340 via cif-deposit CGI script.	1547337.cif